From d501d0e78a4d66e77e1f9d72fd4183a4ec0b9e0e Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Wed, 3 Sep 2025 16:45:55 -0700 Subject: [PATCH 1/2] switch to src/ layout --- MANIFEST.in | 14 +++++++------- docs/conf.py | 2 +- {lomap => src/lomap}/__init__.py | 0 {lomap => src/lomap}/_due.py | 0 {lomap => src/lomap}/dbmol.py | 0 {lomap => src/lomap}/fp.py | 0 {lomap => src/lomap}/graphgen.py | 0 {lomap => src/lomap}/gufe_bindings/__init__.py | 0 {lomap => src/lomap}/gufe_bindings/mapper.py | 0 .../lomap}/gufe_bindings/network_generation.py | 0 {lomap => src/lomap}/gufe_bindings/scorers.py | 0 {lomap => src/lomap}/mcs.py | 0 {lomap => src/lomap}/tests/__init__.py | 0 .../tests/basic/1,3,7-trimethylnaphthalene.mol2 | 0 .../tests/basic/1-butyl-4-methylbenzene.mol2 | 0 .../tests/basic/2,6-dimethylnaphthalene.mol2 | 0 .../tests/basic/2-methyl-6-propylnaphthalene.mol2 | 0 .../lomap}/tests/basic/2-methylnaphthalene.mol2 | 0 {lomap => src/lomap}/tests/basic/2-naftanol.mol2 | 0 {lomap => src/lomap}/tests/basic/MCS.pickle | 0 {lomap => src/lomap}/tests/basic/__init__.py | 0 {lomap => src/lomap}/tests/basic/chlorophenyl.sdf | 0 .../lomap}/tests/basic/methylcyclohexane.mol2 | 0 .../lomap}/tests/basic/molecules.gpickle | 0 .../lomap}/tests/basic/thrombin_ligands.sdf | 0 {lomap => src/lomap}/tests/basic/toluene.mol2 | 0 {lomap => src/lomap}/tests/basic/toluyl.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral1R.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral1S.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral2R.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral3RS.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral3SR.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral3SS.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral4RR.sdf | 0 {lomap => src/lomap}/tests/chiral/Chiral4RS.sdf | 0 {lomap => src/lomap}/tests/chiral/RingChiralR.sdf | 0 {lomap => src/lomap}/tests/chiral/RingChiralS.sdf | 0 {lomap => src/lomap}/tests/chiral/SpiroR.sdf | 0 {lomap => src/lomap}/tests/chiral/SpiroS.sdf | 0 {lomap => src/lomap}/tests/chiral/__init__.py | 0 .../lomap}/tests/chiral/bace_cat_13d.sdf | 0 .../lomap}/tests/chiral/bace_cat_13d_inverted.sdf | 0 .../lomap}/tests/chiral/bace_cat_13d_perm1.sdf | 0 .../lomap}/tests/chiral/bace_cat_13d_perm2.sdf | 0 .../lomap}/tests/chiral/bace_cat_13d_perm3.sdf | 0 .../lomap}/tests/chiral/bace_cat_13d_perm4.sdf | 0 .../lomap}/tests/chiral/bace_cat_13d_perm5.sdf | 0 {lomap => src/lomap}/tests/chiral/bace_mk1.sdf | 0 {lomap => src/lomap}/tests/chiral/tpbs2_lig1.sdf | 0 {lomap => src/lomap}/tests/chiral/tpbs2_lig1a.sdf | 0 {lomap => src/lomap}/tests/chiral/tpbs2_lig2.sdf | 0 {lomap => src/lomap}/tests/data/__init__.py | 0 {lomap => src/lomap}/tests/data/lig_41.sdf | 0 {lomap => src/lomap}/tests/data/lig_74.sdf | 0 {lomap => src/lomap}/tests/linksfile/__init__.py | 0 {lomap => src/lomap}/tests/linksfile/links1.txt | 0 {lomap => src/lomap}/tests/linksfile/links2.txt | 0 {lomap => src/lomap}/tests/linksfile/links3.txt | 0 {lomap => src/lomap}/tests/linksfile/phenyl.sdf | 0 .../lomap}/tests/linksfile/phenylcyclobutyl.sdf | 0 .../lomap}/tests/linksfile/phenylfuran.sdf | 0 {lomap => src/lomap}/tests/linksfile/toluyl.sdf | 0 {lomap => src/lomap}/tests/radial/__init__.py | 0 {lomap => src/lomap}/tests/radial/ejm_31.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_42.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_43.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_44.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_45.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_46.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_47.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_48.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_49.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_50.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_54.mol2 | 0 {lomap => src/lomap}/tests/radial/ejm_55.mol2 | 0 {lomap => src/lomap}/tests/radial/jmc_23.mol2 | 0 {lomap => src/lomap}/tests/radial/jmc_27.mol2 | 0 {lomap => src/lomap}/tests/radial/jmc_28.mol2 | 0 {lomap => src/lomap}/tests/radial/jmc_30.mol2 | 0 .../lomap}/tests/radial/molecules.gpickle | Bin {lomap => src/lomap}/tests/radial/radial.gpickle | 0 .../lomap}/tests/radial/radial_hub.gpickle | 0 .../tests/radial/radial_hub_fingerprint.gpickle | 0 .../radial/radial_hub_fingerprint_fast.gpickle | 0 {lomap => src/lomap}/tests/test_lomap.py | 0 .../lomap}/tests/test_lomapatommapper.py | 0 {lomap => src/lomap}/tests/test_mcs.py | 0 {lomap => src/lomap}/tests/test_new_api.py | 0 {lomap => src/lomap}/tests/test_scorer.py | 0 {lomap => src/lomap}/tests/transforms/__init__.py | 0 .../lomap}/tests/transforms/bromophenyl.sdf | 0 .../lomap}/tests/transforms/cdk2_lig1.sdf | 0 .../lomap}/tests/transforms/cdk2_lig11.sdf | 0 .../lomap}/tests/transforms/cdk2_lig13.sdf | 0 .../lomap}/tests/transforms/cdk2_lig14.sdf | 0 .../tests/transforms/cdk2_lig14_translated.sdf | 0 .../lomap}/tests/transforms/cdk2_lig15.sdf | 0 .../lomap}/tests/transforms/cdk2_lig16.sdf | 0 .../lomap}/tests/transforms/cdk2_lig2.sdf | 0 .../lomap}/tests/transforms/chlorophenol.sdf | 0 .../lomap}/tests/transforms/chlorophenyl.sdf | 0 .../lomap}/tests/transforms/chlorophenyl2.sdf | 0 .../lomap}/tests/transforms/chlorotoluyl1.sdf | 0 .../lomap}/tests/transforms/chlorotoluyl2.sdf | 0 .../lomap}/tests/transforms/fluorophenyl.sdf | 0 .../lomap}/tests/transforms/iodophenyl.sdf | 0 .../lomap}/tests/transforms/methoxyphenyl.sdf | 0 {lomap => src/lomap}/tests/transforms/napthyl.sdf | 0 .../lomap}/tests/transforms/napthyl2.sdf | 0 .../lomap}/tests/transforms/napthyl3.sdf | 0 {lomap => src/lomap}/tests/transforms/phenyl.sdf | 0 .../lomap}/tests/transforms/phenylamide.sdf | 0 .../lomap}/tests/transforms/phenylcyclobutyl.sdf | 0 .../lomap}/tests/transforms/phenylcyclononyl.sdf | 0 .../lomap}/tests/transforms/phenylcyclopentyl.sdf | 0 .../tests/transforms/phenylcyclopentylmethyl1.sdf | 0 .../tests/transforms/phenylcyclopentylmethyl2.sdf | 0 .../lomap}/tests/transforms/phenylcyclopropyl.sdf | 0 .../lomap}/tests/transforms/phenylethyl.sdf | 0 .../lomap}/tests/transforms/phenylfuran.sdf | 0 .../lomap}/tests/transforms/phenylimidazole.sdf | 0 .../lomap}/tests/transforms/phenylisoxazole.sdf | 0 .../lomap}/tests/transforms/phenylmethylamino.sdf | 0 .../lomap}/tests/transforms/phenyloxazole.sdf | 0 .../lomap}/tests/transforms/phenylphenyl.sdf | 0 .../lomap}/tests/transforms/phenylpyrazole.sdf | 0 .../lomap}/tests/transforms/phenylpyridine1.sdf | 0 .../lomap}/tests/transforms/phenylpyridine2.sdf | 0 .../lomap}/tests/transforms/phenylpyrimidine.sdf | 0 .../lomap}/tests/transforms/phenylpyrrole.sdf | 0 .../lomap}/tests/transforms/phenylsulfonamide.sdf | 0 .../lomap}/tests/transforms/sulfonamide.sdf | 0 {lomap => src/lomap}/tests/transforms/sulfone.sdf | 0 .../tests/transforms/tetrahydronaphthyl.sdf | 0 {lomap => src/lomap}/tests/transforms/toluyl.sdf | 0 {lomap => src/lomap}/tests/transforms/toluyl2.sdf | 0 {lomap => src/lomap}/tests/transforms/toluyl3.sdf | 0 {lomap => src/lomap}/utils.py | 0 138 files changed, 8 insertions(+), 8 deletions(-) rename {lomap => src/lomap}/__init__.py (100%) rename {lomap => src/lomap}/_due.py (100%) rename {lomap => src/lomap}/dbmol.py (100%) rename {lomap => src/lomap}/fp.py (100%) rename {lomap => src/lomap}/graphgen.py (100%) rename {lomap => src/lomap}/gufe_bindings/__init__.py (100%) rename {lomap => src/lomap}/gufe_bindings/mapper.py (100%) rename {lomap => src/lomap}/gufe_bindings/network_generation.py (100%) rename {lomap => src/lomap}/gufe_bindings/scorers.py (100%) rename {lomap => src/lomap}/mcs.py (100%) rename {lomap => src/lomap}/tests/__init__.py (100%) rename {lomap => src/lomap}/tests/basic/1,3,7-trimethylnaphthalene.mol2 (100%) rename {lomap => src/lomap}/tests/basic/1-butyl-4-methylbenzene.mol2 (100%) rename {lomap => src/lomap}/tests/basic/2,6-dimethylnaphthalene.mol2 (100%) rename {lomap => src/lomap}/tests/basic/2-methyl-6-propylnaphthalene.mol2 (100%) rename {lomap => src/lomap}/tests/basic/2-methylnaphthalene.mol2 (100%) rename {lomap => src/lomap}/tests/basic/2-naftanol.mol2 (100%) rename {lomap => src/lomap}/tests/basic/MCS.pickle (100%) rename {lomap => src/lomap}/tests/basic/__init__.py (100%) rename {lomap => src/lomap}/tests/basic/chlorophenyl.sdf (100%) rename {lomap => src/lomap}/tests/basic/methylcyclohexane.mol2 (100%) rename {lomap => src/lomap}/tests/basic/molecules.gpickle (100%) rename {lomap => src/lomap}/tests/basic/thrombin_ligands.sdf (100%) rename {lomap => src/lomap}/tests/basic/toluene.mol2 (100%) rename {lomap => src/lomap}/tests/basic/toluyl.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral1R.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral1S.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral2R.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral3RS.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral3SR.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral3SS.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral4RR.sdf (100%) rename {lomap => src/lomap}/tests/chiral/Chiral4RS.sdf (100%) rename {lomap => src/lomap}/tests/chiral/RingChiralR.sdf (100%) rename {lomap => src/lomap}/tests/chiral/RingChiralS.sdf (100%) rename {lomap => src/lomap}/tests/chiral/SpiroR.sdf (100%) rename {lomap => src/lomap}/tests/chiral/SpiroS.sdf (100%) rename {lomap => src/lomap}/tests/chiral/__init__.py (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d_inverted.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d_perm1.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d_perm2.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d_perm3.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d_perm4.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_cat_13d_perm5.sdf (100%) rename {lomap => src/lomap}/tests/chiral/bace_mk1.sdf (100%) rename {lomap => src/lomap}/tests/chiral/tpbs2_lig1.sdf (100%) rename {lomap => src/lomap}/tests/chiral/tpbs2_lig1a.sdf (100%) rename {lomap => src/lomap}/tests/chiral/tpbs2_lig2.sdf (100%) rename {lomap => src/lomap}/tests/data/__init__.py (100%) rename {lomap => src/lomap}/tests/data/lig_41.sdf (100%) rename {lomap => src/lomap}/tests/data/lig_74.sdf (100%) rename {lomap => src/lomap}/tests/linksfile/__init__.py (100%) rename {lomap => src/lomap}/tests/linksfile/links1.txt (100%) rename {lomap => src/lomap}/tests/linksfile/links2.txt (100%) rename {lomap => src/lomap}/tests/linksfile/links3.txt (100%) rename {lomap => src/lomap}/tests/linksfile/phenyl.sdf (100%) rename {lomap => src/lomap}/tests/linksfile/phenylcyclobutyl.sdf (100%) rename {lomap => src/lomap}/tests/linksfile/phenylfuran.sdf (100%) rename {lomap => src/lomap}/tests/linksfile/toluyl.sdf (100%) rename {lomap => src/lomap}/tests/radial/__init__.py (100%) rename {lomap => src/lomap}/tests/radial/ejm_31.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_42.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_43.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_44.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_45.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_46.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_47.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_48.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_49.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_50.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_54.mol2 (100%) rename {lomap => src/lomap}/tests/radial/ejm_55.mol2 (100%) rename {lomap => src/lomap}/tests/radial/jmc_23.mol2 (100%) rename {lomap => src/lomap}/tests/radial/jmc_27.mol2 (100%) rename {lomap => src/lomap}/tests/radial/jmc_28.mol2 (100%) rename {lomap => src/lomap}/tests/radial/jmc_30.mol2 (100%) rename {lomap => src/lomap}/tests/radial/molecules.gpickle (100%) rename {lomap => src/lomap}/tests/radial/radial.gpickle (100%) rename {lomap => src/lomap}/tests/radial/radial_hub.gpickle (100%) rename {lomap => src/lomap}/tests/radial/radial_hub_fingerprint.gpickle (100%) rename {lomap => src/lomap}/tests/radial/radial_hub_fingerprint_fast.gpickle (100%) rename {lomap => src/lomap}/tests/test_lomap.py (100%) rename {lomap => src/lomap}/tests/test_lomapatommapper.py (100%) rename {lomap => src/lomap}/tests/test_mcs.py (100%) rename {lomap => src/lomap}/tests/test_new_api.py (100%) rename {lomap => src/lomap}/tests/test_scorer.py (100%) rename {lomap => src/lomap}/tests/transforms/__init__.py (100%) rename {lomap => src/lomap}/tests/transforms/bromophenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig1.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig11.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig13.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig14.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig14_translated.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig15.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig16.sdf (100%) rename {lomap => src/lomap}/tests/transforms/cdk2_lig2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/chlorophenol.sdf (100%) rename {lomap => src/lomap}/tests/transforms/chlorophenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/chlorophenyl2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/chlorotoluyl1.sdf (100%) rename {lomap => src/lomap}/tests/transforms/chlorotoluyl2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/fluorophenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/iodophenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/methoxyphenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/napthyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/napthyl2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/napthyl3.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylamide.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylcyclobutyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylcyclononyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylcyclopentyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylcyclopentylmethyl1.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylcyclopentylmethyl2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylcyclopropyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylethyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylfuran.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylimidazole.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylisoxazole.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylmethylamino.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenyloxazole.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylphenyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylpyrazole.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylpyridine1.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylpyridine2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylpyrimidine.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylpyrrole.sdf (100%) rename {lomap => src/lomap}/tests/transforms/phenylsulfonamide.sdf (100%) rename {lomap => src/lomap}/tests/transforms/sulfonamide.sdf (100%) rename {lomap => src/lomap}/tests/transforms/sulfone.sdf (100%) rename {lomap => src/lomap}/tests/transforms/tetrahydronaphthyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/toluyl.sdf (100%) rename {lomap => src/lomap}/tests/transforms/toluyl2.sdf (100%) rename {lomap => src/lomap}/tests/transforms/toluyl3.sdf (100%) rename {lomap => src/lomap}/utils.py (100%) diff --git a/MANIFEST.in b/MANIFEST.in index e426ea9..509d60c 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -1,9 +1,9 @@ -graft lomap -recursive-include lomap/tests *sdf -recursive-include lomap/tests *mol2 -recursive-include lomap/tests *gpickle -recursive-include lomap/tests *pickle -recursive-include lomap/tests *txt +graft src/lomap +recursive-include src/lomap/tests *sdf +recursive-include src/lomap/tests *mol2 +recursive-include src/lomap/tests *gpickle +recursive-include src/lomap/tests *pickle +recursive-include src/lomap/tests *txt include MANIFEST.in @@ -11,4 +11,4 @@ include README.md include LICENCE.txt include examples/example.py include versioneer.py -include lomap/_version.py +include src/lomap/_version.py diff --git a/docs/conf.py b/docs/conf.py index b51e68a..923e8df 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -7,7 +7,7 @@ # https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information import os import sys -sys.path.insert(0, os.path.abspath('../')) +sys.path.insert(0, os.path.abspath('../src')) project = 'lomap' copyright = '2023, Lomap developers' diff --git a/lomap/__init__.py b/src/lomap/__init__.py similarity index 100% rename from lomap/__init__.py rename to src/lomap/__init__.py diff --git a/lomap/_due.py b/src/lomap/_due.py similarity index 100% rename from lomap/_due.py rename to src/lomap/_due.py diff --git a/lomap/dbmol.py b/src/lomap/dbmol.py similarity index 100% rename from lomap/dbmol.py rename to src/lomap/dbmol.py diff --git a/lomap/fp.py b/src/lomap/fp.py similarity index 100% rename from lomap/fp.py rename to src/lomap/fp.py diff --git a/lomap/graphgen.py b/src/lomap/graphgen.py similarity index 100% rename from lomap/graphgen.py rename to src/lomap/graphgen.py diff --git a/lomap/gufe_bindings/__init__.py b/src/lomap/gufe_bindings/__init__.py similarity index 100% rename from lomap/gufe_bindings/__init__.py rename to src/lomap/gufe_bindings/__init__.py diff --git a/lomap/gufe_bindings/mapper.py b/src/lomap/gufe_bindings/mapper.py similarity index 100% rename from lomap/gufe_bindings/mapper.py rename to src/lomap/gufe_bindings/mapper.py diff --git a/lomap/gufe_bindings/network_generation.py b/src/lomap/gufe_bindings/network_generation.py similarity index 100% rename from lomap/gufe_bindings/network_generation.py rename to src/lomap/gufe_bindings/network_generation.py diff --git a/lomap/gufe_bindings/scorers.py b/src/lomap/gufe_bindings/scorers.py similarity index 100% rename from lomap/gufe_bindings/scorers.py rename to src/lomap/gufe_bindings/scorers.py diff --git a/lomap/mcs.py b/src/lomap/mcs.py similarity index 100% rename from lomap/mcs.py rename to src/lomap/mcs.py diff --git a/lomap/tests/__init__.py b/src/lomap/tests/__init__.py similarity index 100% rename from lomap/tests/__init__.py rename to src/lomap/tests/__init__.py diff --git a/lomap/tests/basic/1,3,7-trimethylnaphthalene.mol2 b/src/lomap/tests/basic/1,3,7-trimethylnaphthalene.mol2 similarity index 100% rename from lomap/tests/basic/1,3,7-trimethylnaphthalene.mol2 rename to src/lomap/tests/basic/1,3,7-trimethylnaphthalene.mol2 diff --git a/lomap/tests/basic/1-butyl-4-methylbenzene.mol2 b/src/lomap/tests/basic/1-butyl-4-methylbenzene.mol2 similarity index 100% rename from lomap/tests/basic/1-butyl-4-methylbenzene.mol2 rename to src/lomap/tests/basic/1-butyl-4-methylbenzene.mol2 diff --git a/lomap/tests/basic/2,6-dimethylnaphthalene.mol2 b/src/lomap/tests/basic/2,6-dimethylnaphthalene.mol2 similarity index 100% rename from lomap/tests/basic/2,6-dimethylnaphthalene.mol2 rename to src/lomap/tests/basic/2,6-dimethylnaphthalene.mol2 diff --git a/lomap/tests/basic/2-methyl-6-propylnaphthalene.mol2 b/src/lomap/tests/basic/2-methyl-6-propylnaphthalene.mol2 similarity index 100% rename from lomap/tests/basic/2-methyl-6-propylnaphthalene.mol2 rename to src/lomap/tests/basic/2-methyl-6-propylnaphthalene.mol2 diff --git a/lomap/tests/basic/2-methylnaphthalene.mol2 b/src/lomap/tests/basic/2-methylnaphthalene.mol2 similarity index 100% rename from lomap/tests/basic/2-methylnaphthalene.mol2 rename to src/lomap/tests/basic/2-methylnaphthalene.mol2 diff --git a/lomap/tests/basic/2-naftanol.mol2 b/src/lomap/tests/basic/2-naftanol.mol2 similarity index 100% rename from lomap/tests/basic/2-naftanol.mol2 rename to src/lomap/tests/basic/2-naftanol.mol2 diff --git a/lomap/tests/basic/MCS.pickle b/src/lomap/tests/basic/MCS.pickle similarity index 100% rename from lomap/tests/basic/MCS.pickle rename to src/lomap/tests/basic/MCS.pickle diff --git a/lomap/tests/basic/__init__.py b/src/lomap/tests/basic/__init__.py similarity index 100% rename from lomap/tests/basic/__init__.py rename to src/lomap/tests/basic/__init__.py diff --git a/lomap/tests/basic/chlorophenyl.sdf b/src/lomap/tests/basic/chlorophenyl.sdf similarity index 100% rename from lomap/tests/basic/chlorophenyl.sdf rename to src/lomap/tests/basic/chlorophenyl.sdf diff --git a/lomap/tests/basic/methylcyclohexane.mol2 b/src/lomap/tests/basic/methylcyclohexane.mol2 similarity index 100% rename from lomap/tests/basic/methylcyclohexane.mol2 rename to src/lomap/tests/basic/methylcyclohexane.mol2 diff --git a/lomap/tests/basic/molecules.gpickle b/src/lomap/tests/basic/molecules.gpickle similarity index 100% rename from lomap/tests/basic/molecules.gpickle rename to src/lomap/tests/basic/molecules.gpickle diff --git a/lomap/tests/basic/thrombin_ligands.sdf b/src/lomap/tests/basic/thrombin_ligands.sdf similarity index 100% rename from lomap/tests/basic/thrombin_ligands.sdf rename to src/lomap/tests/basic/thrombin_ligands.sdf diff --git a/lomap/tests/basic/toluene.mol2 b/src/lomap/tests/basic/toluene.mol2 similarity index 100% rename from lomap/tests/basic/toluene.mol2 rename to src/lomap/tests/basic/toluene.mol2 diff --git a/lomap/tests/basic/toluyl.sdf b/src/lomap/tests/basic/toluyl.sdf similarity index 100% rename from lomap/tests/basic/toluyl.sdf rename to src/lomap/tests/basic/toluyl.sdf diff --git a/lomap/tests/chiral/Chiral1R.sdf b/src/lomap/tests/chiral/Chiral1R.sdf similarity index 100% rename from lomap/tests/chiral/Chiral1R.sdf rename to src/lomap/tests/chiral/Chiral1R.sdf diff --git a/lomap/tests/chiral/Chiral1S.sdf b/src/lomap/tests/chiral/Chiral1S.sdf similarity index 100% rename from lomap/tests/chiral/Chiral1S.sdf rename to src/lomap/tests/chiral/Chiral1S.sdf diff --git a/lomap/tests/chiral/Chiral2R.sdf b/src/lomap/tests/chiral/Chiral2R.sdf similarity index 100% rename from lomap/tests/chiral/Chiral2R.sdf rename to src/lomap/tests/chiral/Chiral2R.sdf diff --git a/lomap/tests/chiral/Chiral3RS.sdf b/src/lomap/tests/chiral/Chiral3RS.sdf similarity index 100% rename from lomap/tests/chiral/Chiral3RS.sdf rename to src/lomap/tests/chiral/Chiral3RS.sdf diff --git a/lomap/tests/chiral/Chiral3SR.sdf b/src/lomap/tests/chiral/Chiral3SR.sdf similarity index 100% rename from lomap/tests/chiral/Chiral3SR.sdf rename to src/lomap/tests/chiral/Chiral3SR.sdf diff --git a/lomap/tests/chiral/Chiral3SS.sdf b/src/lomap/tests/chiral/Chiral3SS.sdf similarity index 100% rename from lomap/tests/chiral/Chiral3SS.sdf rename to src/lomap/tests/chiral/Chiral3SS.sdf diff --git a/lomap/tests/chiral/Chiral4RR.sdf b/src/lomap/tests/chiral/Chiral4RR.sdf similarity index 100% rename from lomap/tests/chiral/Chiral4RR.sdf rename to src/lomap/tests/chiral/Chiral4RR.sdf diff --git a/lomap/tests/chiral/Chiral4RS.sdf b/src/lomap/tests/chiral/Chiral4RS.sdf similarity index 100% rename from lomap/tests/chiral/Chiral4RS.sdf rename to src/lomap/tests/chiral/Chiral4RS.sdf diff --git a/lomap/tests/chiral/RingChiralR.sdf b/src/lomap/tests/chiral/RingChiralR.sdf similarity index 100% rename from lomap/tests/chiral/RingChiralR.sdf rename to src/lomap/tests/chiral/RingChiralR.sdf diff --git a/lomap/tests/chiral/RingChiralS.sdf b/src/lomap/tests/chiral/RingChiralS.sdf similarity index 100% rename from lomap/tests/chiral/RingChiralS.sdf rename to src/lomap/tests/chiral/RingChiralS.sdf diff --git a/lomap/tests/chiral/SpiroR.sdf b/src/lomap/tests/chiral/SpiroR.sdf similarity index 100% rename from lomap/tests/chiral/SpiroR.sdf rename to src/lomap/tests/chiral/SpiroR.sdf diff --git a/lomap/tests/chiral/SpiroS.sdf b/src/lomap/tests/chiral/SpiroS.sdf similarity index 100% rename from lomap/tests/chiral/SpiroS.sdf rename to src/lomap/tests/chiral/SpiroS.sdf diff --git a/lomap/tests/chiral/__init__.py b/src/lomap/tests/chiral/__init__.py similarity index 100% rename from lomap/tests/chiral/__init__.py rename to src/lomap/tests/chiral/__init__.py diff --git a/lomap/tests/chiral/bace_cat_13d.sdf b/src/lomap/tests/chiral/bace_cat_13d.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d.sdf rename to src/lomap/tests/chiral/bace_cat_13d.sdf diff --git a/lomap/tests/chiral/bace_cat_13d_inverted.sdf b/src/lomap/tests/chiral/bace_cat_13d_inverted.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d_inverted.sdf rename to src/lomap/tests/chiral/bace_cat_13d_inverted.sdf diff --git a/lomap/tests/chiral/bace_cat_13d_perm1.sdf b/src/lomap/tests/chiral/bace_cat_13d_perm1.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d_perm1.sdf rename to src/lomap/tests/chiral/bace_cat_13d_perm1.sdf diff --git a/lomap/tests/chiral/bace_cat_13d_perm2.sdf b/src/lomap/tests/chiral/bace_cat_13d_perm2.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d_perm2.sdf rename to src/lomap/tests/chiral/bace_cat_13d_perm2.sdf diff --git a/lomap/tests/chiral/bace_cat_13d_perm3.sdf b/src/lomap/tests/chiral/bace_cat_13d_perm3.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d_perm3.sdf rename to src/lomap/tests/chiral/bace_cat_13d_perm3.sdf diff --git a/lomap/tests/chiral/bace_cat_13d_perm4.sdf b/src/lomap/tests/chiral/bace_cat_13d_perm4.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d_perm4.sdf rename to src/lomap/tests/chiral/bace_cat_13d_perm4.sdf diff --git a/lomap/tests/chiral/bace_cat_13d_perm5.sdf b/src/lomap/tests/chiral/bace_cat_13d_perm5.sdf similarity index 100% rename from lomap/tests/chiral/bace_cat_13d_perm5.sdf rename to src/lomap/tests/chiral/bace_cat_13d_perm5.sdf diff --git a/lomap/tests/chiral/bace_mk1.sdf b/src/lomap/tests/chiral/bace_mk1.sdf similarity index 100% rename from lomap/tests/chiral/bace_mk1.sdf rename to src/lomap/tests/chiral/bace_mk1.sdf diff --git a/lomap/tests/chiral/tpbs2_lig1.sdf b/src/lomap/tests/chiral/tpbs2_lig1.sdf similarity index 100% rename from lomap/tests/chiral/tpbs2_lig1.sdf rename to src/lomap/tests/chiral/tpbs2_lig1.sdf diff --git a/lomap/tests/chiral/tpbs2_lig1a.sdf b/src/lomap/tests/chiral/tpbs2_lig1a.sdf similarity index 100% rename from lomap/tests/chiral/tpbs2_lig1a.sdf rename to src/lomap/tests/chiral/tpbs2_lig1a.sdf diff --git a/lomap/tests/chiral/tpbs2_lig2.sdf b/src/lomap/tests/chiral/tpbs2_lig2.sdf similarity index 100% rename from lomap/tests/chiral/tpbs2_lig2.sdf rename to src/lomap/tests/chiral/tpbs2_lig2.sdf diff --git a/lomap/tests/data/__init__.py b/src/lomap/tests/data/__init__.py similarity index 100% rename from lomap/tests/data/__init__.py rename to src/lomap/tests/data/__init__.py diff --git a/lomap/tests/data/lig_41.sdf b/src/lomap/tests/data/lig_41.sdf similarity index 100% rename from lomap/tests/data/lig_41.sdf rename to src/lomap/tests/data/lig_41.sdf diff --git a/lomap/tests/data/lig_74.sdf b/src/lomap/tests/data/lig_74.sdf similarity index 100% rename from lomap/tests/data/lig_74.sdf rename to src/lomap/tests/data/lig_74.sdf diff --git a/lomap/tests/linksfile/__init__.py b/src/lomap/tests/linksfile/__init__.py similarity index 100% rename from lomap/tests/linksfile/__init__.py rename to src/lomap/tests/linksfile/__init__.py diff --git a/lomap/tests/linksfile/links1.txt b/src/lomap/tests/linksfile/links1.txt similarity index 100% rename from lomap/tests/linksfile/links1.txt rename to src/lomap/tests/linksfile/links1.txt diff --git a/lomap/tests/linksfile/links2.txt b/src/lomap/tests/linksfile/links2.txt similarity index 100% rename from lomap/tests/linksfile/links2.txt rename to src/lomap/tests/linksfile/links2.txt diff --git a/lomap/tests/linksfile/links3.txt b/src/lomap/tests/linksfile/links3.txt similarity index 100% rename from lomap/tests/linksfile/links3.txt rename to src/lomap/tests/linksfile/links3.txt diff --git a/lomap/tests/linksfile/phenyl.sdf b/src/lomap/tests/linksfile/phenyl.sdf similarity index 100% rename from lomap/tests/linksfile/phenyl.sdf rename to src/lomap/tests/linksfile/phenyl.sdf diff --git a/lomap/tests/linksfile/phenylcyclobutyl.sdf b/src/lomap/tests/linksfile/phenylcyclobutyl.sdf similarity index 100% rename from lomap/tests/linksfile/phenylcyclobutyl.sdf rename to src/lomap/tests/linksfile/phenylcyclobutyl.sdf diff --git a/lomap/tests/linksfile/phenylfuran.sdf b/src/lomap/tests/linksfile/phenylfuran.sdf similarity index 100% rename from lomap/tests/linksfile/phenylfuran.sdf rename to src/lomap/tests/linksfile/phenylfuran.sdf diff --git a/lomap/tests/linksfile/toluyl.sdf b/src/lomap/tests/linksfile/toluyl.sdf similarity index 100% rename from lomap/tests/linksfile/toluyl.sdf rename to src/lomap/tests/linksfile/toluyl.sdf diff --git a/lomap/tests/radial/__init__.py b/src/lomap/tests/radial/__init__.py similarity index 100% rename from lomap/tests/radial/__init__.py rename to src/lomap/tests/radial/__init__.py diff --git a/lomap/tests/radial/ejm_31.mol2 b/src/lomap/tests/radial/ejm_31.mol2 similarity index 100% rename from lomap/tests/radial/ejm_31.mol2 rename to src/lomap/tests/radial/ejm_31.mol2 diff --git a/lomap/tests/radial/ejm_42.mol2 b/src/lomap/tests/radial/ejm_42.mol2 similarity index 100% rename from lomap/tests/radial/ejm_42.mol2 rename to src/lomap/tests/radial/ejm_42.mol2 diff --git a/lomap/tests/radial/ejm_43.mol2 b/src/lomap/tests/radial/ejm_43.mol2 similarity index 100% rename from lomap/tests/radial/ejm_43.mol2 rename to src/lomap/tests/radial/ejm_43.mol2 diff --git a/lomap/tests/radial/ejm_44.mol2 b/src/lomap/tests/radial/ejm_44.mol2 similarity index 100% rename from lomap/tests/radial/ejm_44.mol2 rename to src/lomap/tests/radial/ejm_44.mol2 diff --git a/lomap/tests/radial/ejm_45.mol2 b/src/lomap/tests/radial/ejm_45.mol2 similarity index 100% rename from lomap/tests/radial/ejm_45.mol2 rename to src/lomap/tests/radial/ejm_45.mol2 diff --git a/lomap/tests/radial/ejm_46.mol2 b/src/lomap/tests/radial/ejm_46.mol2 similarity index 100% rename from lomap/tests/radial/ejm_46.mol2 rename to src/lomap/tests/radial/ejm_46.mol2 diff --git a/lomap/tests/radial/ejm_47.mol2 b/src/lomap/tests/radial/ejm_47.mol2 similarity index 100% rename from lomap/tests/radial/ejm_47.mol2 rename to src/lomap/tests/radial/ejm_47.mol2 diff --git a/lomap/tests/radial/ejm_48.mol2 b/src/lomap/tests/radial/ejm_48.mol2 similarity index 100% rename from lomap/tests/radial/ejm_48.mol2 rename to src/lomap/tests/radial/ejm_48.mol2 diff --git a/lomap/tests/radial/ejm_49.mol2 b/src/lomap/tests/radial/ejm_49.mol2 similarity index 100% rename from lomap/tests/radial/ejm_49.mol2 rename to src/lomap/tests/radial/ejm_49.mol2 diff --git a/lomap/tests/radial/ejm_50.mol2 b/src/lomap/tests/radial/ejm_50.mol2 similarity index 100% rename from lomap/tests/radial/ejm_50.mol2 rename to src/lomap/tests/radial/ejm_50.mol2 diff --git a/lomap/tests/radial/ejm_54.mol2 b/src/lomap/tests/radial/ejm_54.mol2 similarity index 100% rename from lomap/tests/radial/ejm_54.mol2 rename to src/lomap/tests/radial/ejm_54.mol2 diff --git a/lomap/tests/radial/ejm_55.mol2 b/src/lomap/tests/radial/ejm_55.mol2 similarity index 100% rename from lomap/tests/radial/ejm_55.mol2 rename to src/lomap/tests/radial/ejm_55.mol2 diff --git a/lomap/tests/radial/jmc_23.mol2 b/src/lomap/tests/radial/jmc_23.mol2 similarity index 100% rename from lomap/tests/radial/jmc_23.mol2 rename to src/lomap/tests/radial/jmc_23.mol2 diff --git a/lomap/tests/radial/jmc_27.mol2 b/src/lomap/tests/radial/jmc_27.mol2 similarity index 100% rename from lomap/tests/radial/jmc_27.mol2 rename to src/lomap/tests/radial/jmc_27.mol2 diff --git a/lomap/tests/radial/jmc_28.mol2 b/src/lomap/tests/radial/jmc_28.mol2 similarity index 100% rename from lomap/tests/radial/jmc_28.mol2 rename to src/lomap/tests/radial/jmc_28.mol2 diff --git a/lomap/tests/radial/jmc_30.mol2 b/src/lomap/tests/radial/jmc_30.mol2 similarity index 100% rename from lomap/tests/radial/jmc_30.mol2 rename to src/lomap/tests/radial/jmc_30.mol2 diff --git a/lomap/tests/radial/molecules.gpickle b/src/lomap/tests/radial/molecules.gpickle similarity index 100% rename from lomap/tests/radial/molecules.gpickle rename to src/lomap/tests/radial/molecules.gpickle diff --git a/lomap/tests/radial/radial.gpickle b/src/lomap/tests/radial/radial.gpickle similarity index 100% rename from lomap/tests/radial/radial.gpickle rename to src/lomap/tests/radial/radial.gpickle diff --git a/lomap/tests/radial/radial_hub.gpickle b/src/lomap/tests/radial/radial_hub.gpickle similarity index 100% rename from lomap/tests/radial/radial_hub.gpickle rename to src/lomap/tests/radial/radial_hub.gpickle diff --git a/lomap/tests/radial/radial_hub_fingerprint.gpickle b/src/lomap/tests/radial/radial_hub_fingerprint.gpickle similarity index 100% rename from lomap/tests/radial/radial_hub_fingerprint.gpickle rename to src/lomap/tests/radial/radial_hub_fingerprint.gpickle diff --git a/lomap/tests/radial/radial_hub_fingerprint_fast.gpickle b/src/lomap/tests/radial/radial_hub_fingerprint_fast.gpickle similarity index 100% rename from lomap/tests/radial/radial_hub_fingerprint_fast.gpickle rename to src/lomap/tests/radial/radial_hub_fingerprint_fast.gpickle diff --git a/lomap/tests/test_lomap.py b/src/lomap/tests/test_lomap.py similarity index 100% rename from lomap/tests/test_lomap.py rename to src/lomap/tests/test_lomap.py diff --git a/lomap/tests/test_lomapatommapper.py b/src/lomap/tests/test_lomapatommapper.py similarity index 100% rename from lomap/tests/test_lomapatommapper.py rename to src/lomap/tests/test_lomapatommapper.py diff --git a/lomap/tests/test_mcs.py b/src/lomap/tests/test_mcs.py similarity index 100% rename from lomap/tests/test_mcs.py rename to src/lomap/tests/test_mcs.py diff --git a/lomap/tests/test_new_api.py b/src/lomap/tests/test_new_api.py similarity index 100% rename from lomap/tests/test_new_api.py rename to src/lomap/tests/test_new_api.py diff --git a/lomap/tests/test_scorer.py b/src/lomap/tests/test_scorer.py similarity index 100% rename from lomap/tests/test_scorer.py rename to src/lomap/tests/test_scorer.py diff --git a/lomap/tests/transforms/__init__.py b/src/lomap/tests/transforms/__init__.py similarity index 100% rename from lomap/tests/transforms/__init__.py rename to src/lomap/tests/transforms/__init__.py diff --git a/lomap/tests/transforms/bromophenyl.sdf b/src/lomap/tests/transforms/bromophenyl.sdf similarity index 100% rename from lomap/tests/transforms/bromophenyl.sdf rename to src/lomap/tests/transforms/bromophenyl.sdf diff --git a/lomap/tests/transforms/cdk2_lig1.sdf b/src/lomap/tests/transforms/cdk2_lig1.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig1.sdf rename to src/lomap/tests/transforms/cdk2_lig1.sdf diff --git a/lomap/tests/transforms/cdk2_lig11.sdf b/src/lomap/tests/transforms/cdk2_lig11.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig11.sdf rename to src/lomap/tests/transforms/cdk2_lig11.sdf diff --git a/lomap/tests/transforms/cdk2_lig13.sdf b/src/lomap/tests/transforms/cdk2_lig13.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig13.sdf rename to src/lomap/tests/transforms/cdk2_lig13.sdf diff --git a/lomap/tests/transforms/cdk2_lig14.sdf b/src/lomap/tests/transforms/cdk2_lig14.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig14.sdf rename to src/lomap/tests/transforms/cdk2_lig14.sdf diff --git a/lomap/tests/transforms/cdk2_lig14_translated.sdf b/src/lomap/tests/transforms/cdk2_lig14_translated.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig14_translated.sdf rename to src/lomap/tests/transforms/cdk2_lig14_translated.sdf diff --git a/lomap/tests/transforms/cdk2_lig15.sdf b/src/lomap/tests/transforms/cdk2_lig15.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig15.sdf rename to src/lomap/tests/transforms/cdk2_lig15.sdf diff --git a/lomap/tests/transforms/cdk2_lig16.sdf b/src/lomap/tests/transforms/cdk2_lig16.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig16.sdf rename to src/lomap/tests/transforms/cdk2_lig16.sdf diff --git a/lomap/tests/transforms/cdk2_lig2.sdf b/src/lomap/tests/transforms/cdk2_lig2.sdf similarity index 100% rename from lomap/tests/transforms/cdk2_lig2.sdf rename to src/lomap/tests/transforms/cdk2_lig2.sdf diff --git a/lomap/tests/transforms/chlorophenol.sdf b/src/lomap/tests/transforms/chlorophenol.sdf similarity index 100% rename from lomap/tests/transforms/chlorophenol.sdf rename to src/lomap/tests/transforms/chlorophenol.sdf diff --git a/lomap/tests/transforms/chlorophenyl.sdf b/src/lomap/tests/transforms/chlorophenyl.sdf similarity index 100% rename from lomap/tests/transforms/chlorophenyl.sdf rename to src/lomap/tests/transforms/chlorophenyl.sdf diff --git a/lomap/tests/transforms/chlorophenyl2.sdf b/src/lomap/tests/transforms/chlorophenyl2.sdf similarity index 100% rename from lomap/tests/transforms/chlorophenyl2.sdf rename to src/lomap/tests/transforms/chlorophenyl2.sdf diff --git a/lomap/tests/transforms/chlorotoluyl1.sdf b/src/lomap/tests/transforms/chlorotoluyl1.sdf similarity index 100% rename from lomap/tests/transforms/chlorotoluyl1.sdf rename to src/lomap/tests/transforms/chlorotoluyl1.sdf diff --git a/lomap/tests/transforms/chlorotoluyl2.sdf b/src/lomap/tests/transforms/chlorotoluyl2.sdf similarity index 100% rename from lomap/tests/transforms/chlorotoluyl2.sdf rename to src/lomap/tests/transforms/chlorotoluyl2.sdf diff --git a/lomap/tests/transforms/fluorophenyl.sdf b/src/lomap/tests/transforms/fluorophenyl.sdf similarity index 100% rename from lomap/tests/transforms/fluorophenyl.sdf rename to src/lomap/tests/transforms/fluorophenyl.sdf diff --git a/lomap/tests/transforms/iodophenyl.sdf b/src/lomap/tests/transforms/iodophenyl.sdf similarity index 100% rename from lomap/tests/transforms/iodophenyl.sdf rename to src/lomap/tests/transforms/iodophenyl.sdf diff --git a/lomap/tests/transforms/methoxyphenyl.sdf b/src/lomap/tests/transforms/methoxyphenyl.sdf similarity index 100% rename from lomap/tests/transforms/methoxyphenyl.sdf rename to src/lomap/tests/transforms/methoxyphenyl.sdf diff --git a/lomap/tests/transforms/napthyl.sdf b/src/lomap/tests/transforms/napthyl.sdf similarity index 100% rename from lomap/tests/transforms/napthyl.sdf rename to src/lomap/tests/transforms/napthyl.sdf diff --git a/lomap/tests/transforms/napthyl2.sdf b/src/lomap/tests/transforms/napthyl2.sdf similarity index 100% rename from lomap/tests/transforms/napthyl2.sdf rename to src/lomap/tests/transforms/napthyl2.sdf diff --git a/lomap/tests/transforms/napthyl3.sdf b/src/lomap/tests/transforms/napthyl3.sdf similarity index 100% rename from lomap/tests/transforms/napthyl3.sdf rename to src/lomap/tests/transforms/napthyl3.sdf diff --git a/lomap/tests/transforms/phenyl.sdf b/src/lomap/tests/transforms/phenyl.sdf similarity index 100% rename from lomap/tests/transforms/phenyl.sdf rename to src/lomap/tests/transforms/phenyl.sdf diff --git a/lomap/tests/transforms/phenylamide.sdf b/src/lomap/tests/transforms/phenylamide.sdf similarity index 100% rename from lomap/tests/transforms/phenylamide.sdf rename to src/lomap/tests/transforms/phenylamide.sdf diff --git a/lomap/tests/transforms/phenylcyclobutyl.sdf b/src/lomap/tests/transforms/phenylcyclobutyl.sdf similarity index 100% rename from lomap/tests/transforms/phenylcyclobutyl.sdf rename to src/lomap/tests/transforms/phenylcyclobutyl.sdf diff --git a/lomap/tests/transforms/phenylcyclononyl.sdf b/src/lomap/tests/transforms/phenylcyclononyl.sdf similarity index 100% rename from lomap/tests/transforms/phenylcyclononyl.sdf rename to src/lomap/tests/transforms/phenylcyclononyl.sdf diff --git a/lomap/tests/transforms/phenylcyclopentyl.sdf b/src/lomap/tests/transforms/phenylcyclopentyl.sdf similarity index 100% rename from lomap/tests/transforms/phenylcyclopentyl.sdf rename to src/lomap/tests/transforms/phenylcyclopentyl.sdf diff --git a/lomap/tests/transforms/phenylcyclopentylmethyl1.sdf b/src/lomap/tests/transforms/phenylcyclopentylmethyl1.sdf similarity index 100% rename from lomap/tests/transforms/phenylcyclopentylmethyl1.sdf rename to src/lomap/tests/transforms/phenylcyclopentylmethyl1.sdf diff --git a/lomap/tests/transforms/phenylcyclopentylmethyl2.sdf b/src/lomap/tests/transforms/phenylcyclopentylmethyl2.sdf similarity index 100% rename from lomap/tests/transforms/phenylcyclopentylmethyl2.sdf rename to src/lomap/tests/transforms/phenylcyclopentylmethyl2.sdf diff --git a/lomap/tests/transforms/phenylcyclopropyl.sdf b/src/lomap/tests/transforms/phenylcyclopropyl.sdf similarity index 100% rename from lomap/tests/transforms/phenylcyclopropyl.sdf rename to src/lomap/tests/transforms/phenylcyclopropyl.sdf diff --git a/lomap/tests/transforms/phenylethyl.sdf b/src/lomap/tests/transforms/phenylethyl.sdf similarity index 100% rename from lomap/tests/transforms/phenylethyl.sdf rename to src/lomap/tests/transforms/phenylethyl.sdf diff --git a/lomap/tests/transforms/phenylfuran.sdf b/src/lomap/tests/transforms/phenylfuran.sdf similarity index 100% rename from lomap/tests/transforms/phenylfuran.sdf rename to src/lomap/tests/transforms/phenylfuran.sdf diff --git a/lomap/tests/transforms/phenylimidazole.sdf b/src/lomap/tests/transforms/phenylimidazole.sdf similarity index 100% rename from lomap/tests/transforms/phenylimidazole.sdf rename to src/lomap/tests/transforms/phenylimidazole.sdf diff --git a/lomap/tests/transforms/phenylisoxazole.sdf b/src/lomap/tests/transforms/phenylisoxazole.sdf similarity index 100% rename from lomap/tests/transforms/phenylisoxazole.sdf rename to src/lomap/tests/transforms/phenylisoxazole.sdf diff --git a/lomap/tests/transforms/phenylmethylamino.sdf b/src/lomap/tests/transforms/phenylmethylamino.sdf similarity index 100% rename from lomap/tests/transforms/phenylmethylamino.sdf rename to src/lomap/tests/transforms/phenylmethylamino.sdf diff --git a/lomap/tests/transforms/phenyloxazole.sdf b/src/lomap/tests/transforms/phenyloxazole.sdf similarity index 100% rename from lomap/tests/transforms/phenyloxazole.sdf rename to src/lomap/tests/transforms/phenyloxazole.sdf diff --git a/lomap/tests/transforms/phenylphenyl.sdf b/src/lomap/tests/transforms/phenylphenyl.sdf similarity index 100% rename from lomap/tests/transforms/phenylphenyl.sdf rename to src/lomap/tests/transforms/phenylphenyl.sdf diff --git a/lomap/tests/transforms/phenylpyrazole.sdf b/src/lomap/tests/transforms/phenylpyrazole.sdf similarity index 100% rename from lomap/tests/transforms/phenylpyrazole.sdf rename to src/lomap/tests/transforms/phenylpyrazole.sdf diff --git a/lomap/tests/transforms/phenylpyridine1.sdf b/src/lomap/tests/transforms/phenylpyridine1.sdf similarity index 100% rename from lomap/tests/transforms/phenylpyridine1.sdf rename to src/lomap/tests/transforms/phenylpyridine1.sdf diff --git a/lomap/tests/transforms/phenylpyridine2.sdf b/src/lomap/tests/transforms/phenylpyridine2.sdf similarity index 100% rename from lomap/tests/transforms/phenylpyridine2.sdf rename to src/lomap/tests/transforms/phenylpyridine2.sdf diff --git a/lomap/tests/transforms/phenylpyrimidine.sdf b/src/lomap/tests/transforms/phenylpyrimidine.sdf similarity index 100% rename from lomap/tests/transforms/phenylpyrimidine.sdf rename to src/lomap/tests/transforms/phenylpyrimidine.sdf diff --git a/lomap/tests/transforms/phenylpyrrole.sdf b/src/lomap/tests/transforms/phenylpyrrole.sdf similarity index 100% rename from lomap/tests/transforms/phenylpyrrole.sdf rename to src/lomap/tests/transforms/phenylpyrrole.sdf diff --git a/lomap/tests/transforms/phenylsulfonamide.sdf b/src/lomap/tests/transforms/phenylsulfonamide.sdf similarity index 100% rename from lomap/tests/transforms/phenylsulfonamide.sdf rename to src/lomap/tests/transforms/phenylsulfonamide.sdf diff --git a/lomap/tests/transforms/sulfonamide.sdf b/src/lomap/tests/transforms/sulfonamide.sdf similarity index 100% rename from lomap/tests/transforms/sulfonamide.sdf rename to src/lomap/tests/transforms/sulfonamide.sdf diff --git a/lomap/tests/transforms/sulfone.sdf b/src/lomap/tests/transforms/sulfone.sdf similarity index 100% rename from lomap/tests/transforms/sulfone.sdf rename to src/lomap/tests/transforms/sulfone.sdf diff --git a/lomap/tests/transforms/tetrahydronaphthyl.sdf b/src/lomap/tests/transforms/tetrahydronaphthyl.sdf similarity index 100% rename from lomap/tests/transforms/tetrahydronaphthyl.sdf rename to src/lomap/tests/transforms/tetrahydronaphthyl.sdf diff --git a/lomap/tests/transforms/toluyl.sdf b/src/lomap/tests/transforms/toluyl.sdf similarity index 100% rename from lomap/tests/transforms/toluyl.sdf rename to src/lomap/tests/transforms/toluyl.sdf diff --git a/lomap/tests/transforms/toluyl2.sdf b/src/lomap/tests/transforms/toluyl2.sdf similarity index 100% rename from lomap/tests/transforms/toluyl2.sdf rename to src/lomap/tests/transforms/toluyl2.sdf diff --git a/lomap/tests/transforms/toluyl3.sdf b/src/lomap/tests/transforms/toluyl3.sdf similarity index 100% rename from lomap/tests/transforms/toluyl3.sdf rename to src/lomap/tests/transforms/toluyl3.sdf diff --git a/lomap/utils.py b/src/lomap/utils.py similarity index 100% rename from lomap/utils.py rename to src/lomap/utils.py From 169d588259f7b80942a11e72e892546a20ee3e0e Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Wed, 3 Sep 2025 16:47:40 -0700 Subject: [PATCH 2/2] yankee doodle --- LICENCE.txt => LICENSE.txt | 0 MANIFEST.in | 2 +- 2 files changed, 1 insertion(+), 1 deletion(-) rename LICENCE.txt => LICENSE.txt (100%) diff --git a/LICENCE.txt b/LICENSE.txt similarity index 100% rename from LICENCE.txt rename to LICENSE.txt diff --git a/MANIFEST.in b/MANIFEST.in index 509d60c..be366a4 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -8,7 +8,7 @@ recursive-include src/lomap/tests *txt include MANIFEST.in include README.md -include LICENCE.txt +include LICENSE.txt include examples/example.py include versioneer.py include src/lomap/_version.py