diff --git a/pyproject.toml b/pyproject.toml index f552700..9465bfa 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,7 +2,7 @@ name = "steamroll" description = "Package to convert 3D molecules to RDKit" license = {file = "LICENSE"} -version = "0.0.3" +version = "0.0.4" readme = "README.md" keywords = [] authors = [ diff --git a/steamroll/steamroll.py b/steamroll/steamroll.py index e3bfc14..e818681 100644 --- a/steamroll/steamroll.py +++ b/steamroll/steamroll.py @@ -15,10 +15,9 @@ logger = logging.getLogger(__name__) -# Lanthanides Ce-Yb (58-70) and actinides Ac-Lr (89-103) that xyz2mol cannot -# handle. Molecules containing these elements bypass xyz2mol and go directly to -# the geometry-only xyz2ac_obabel fallback. -_SKIP_XYZ2MOL: frozenset[int] = frozenset(range(58, 71)) | frozenset(range(89, 104)) +# Lanthanides and actinides are now included in TRANSITION_METALS_NUM, so +# has_tm will be True for them and they route through get_tmc_mol directly. +_SKIP_XYZ2MOL: frozenset[int] = frozenset() class SteamrollConversionError(Exception): diff --git a/steamroll/xyz2mol_tmc/xyz2mol_local.py b/steamroll/xyz2mol_tmc/xyz2mol_local.py index f950dc1..cb3c6bd 100644 --- a/steamroll/xyz2mol_tmc/xyz2mol_local.py +++ b/steamroll/xyz2mol_tmc/xyz2mol_local.py @@ -9,6 +9,7 @@ DOI: 10.1002/bkcs.10334 Modified by Maria Harris Rasmussen 2024 +Modified by Corin Wagen 2026 """ import copy @@ -122,116 +123,51 @@ "u", "np", "pu", + "am", + "cm", + "bk", + "cf", + "es", + "fm", + "md", + "no", + "lr", ] global atomic_valence global atomic_valence_electrons -atomic_valence = defaultdict(list) -atomic_valence[1] = [1] -atomic_valence[5] = [3, 4] -atomic_valence[6] = [4, 2] -atomic_valence[7] = [3, 4] -atomic_valence[8] = [2, 1, 3] # [2,1,3] -atomic_valence[9] = [1] -atomic_valence[13] = [3, 4] -atomic_valence[14] = [4] -atomic_valence[15] = [3, 5] # [5,4,3] -atomic_valence[16] = [2, 4, 6] # [6,3,2] -atomic_valence[17] = [1] -atomic_valence[18] = [0] -atomic_valence[32] = [4] -atomic_valence[33] = [5, 3] -atomic_valence[35] = [1] -atomic_valence[34] = [2] -atomic_valence[52] = [2] -atomic_valence[53] = [1] - -atomic_valence[21] = [20] -atomic_valence[22] = [20] -atomic_valence[23] = [20] -atomic_valence[24] = [20] -atomic_valence[25] = [20] -atomic_valence[26] = [20] -atomic_valence[27] = [20] -atomic_valence[28] = [20] -atomic_valence[29] = [20] -atomic_valence[30] = [20] - -atomic_valence[39] = [20] -atomic_valence[40] = [20] -atomic_valence[41] = [20] -atomic_valence[42] = [20] -atomic_valence[43] = [20] -atomic_valence[44] = [20] -atomic_valence[45] = [20] -atomic_valence[46] = [20] -atomic_valence[47] = [20] -atomic_valence[48] = [20] - - -atomic_valence[57] = [20] -atomic_valence[58] = [20] -atomic_valence[59] = [20] -atomic_valence[60] = [20] -atomic_valence[61] = [20] -atomic_valence[62] = [20] -atomic_valence[63] = [20] -atomic_valence[64] = [20] -atomic_valence[65] = [20] -atomic_valence[66] = [20] -atomic_valence[67] = [20] -atomic_valence[68] = [20] -atomic_valence[69] = [20] -atomic_valence[70] = [20] -atomic_valence[71] = [20] -atomic_valence[72] = [20] -atomic_valence[73] = [20] -atomic_valence[74] = [20] -atomic_valence[75] = [20] -atomic_valence[76] = [20] -atomic_valence[77] = [20] -atomic_valence[78] = [20] -atomic_valence[79] = [20] -atomic_valence[80] = [20] - -atomic_valence[89] = [20] -atomic_valence[90] = [20] -atomic_valence[91] = [20] -atomic_valence[92] = [20] -atomic_valence[93] = [20] -atomic_valence[94] = [20] -atomic_valence[95] = [20] -atomic_valence[96] = [20] -atomic_valence[97] = [20] -atomic_valence[98] = [20] -atomic_valence[99] = [20] -atomic_valence[100] = [20] -atomic_valence[101] = [20] -atomic_valence[102] = [20] -atomic_valence[103] = [20] - - -atomic_valence_electrons = {} -atomic_valence_electrons[1] = 1 -atomic_valence_electrons[5] = 3 -atomic_valence_electrons[6] = 4 -atomic_valence_electrons[7] = 5 -atomic_valence_electrons[8] = 6 -atomic_valence_electrons[9] = 7 -atomic_valence_electrons[13] = 3 -atomic_valence_electrons[14] = 4 -atomic_valence_electrons[15] = 5 -atomic_valence_electrons[16] = 6 -atomic_valence_electrons[17] = 7 -atomic_valence_electrons[18] = 8 -atomic_valence_electrons[32] = 4 -atomic_valence_electrons[33] = 5 -atomic_valence_electrons[35] = 7 -atomic_valence_electrons[34] = 6 -atomic_valence_electrons[52] = 6 -atomic_valence_electrons[53] = 7 +atomic_valence = defaultdict(list, { + 1: [1], 5: [3, 4], 6: [4, 2], 7: [3, 4], 8: [2, 1, 3], + 9: [1], 13: [3, 4], 14: [4], 15: [3, 5], 16: [2, 4, 6], + 17: [1], 18: [0], 32: [4], 33: [5, 3], 34: [2], 35: [1], + 52: [2], 53: [1], + # d-block, lanthanides, actinides: sentinel valence = 20 + **{z: [20] for z in range(21, 31)}, # Sc–Zn + **{z: [20] for z in range(39, 49)}, # Y–Cd + **{z: [20] for z in range(57, 81)}, # La–Hg + **{z: [20] for z in range(89, 104)}, # Ac–Lr +}) + +atomic_valence_electrons = { + # Main-group + 1: 1, 5: 3, 6: 4, 7: 5, 8: 6, 9: 7, + 13: 3, 14: 4, 15: 5, 16: 6, 17: 7, 18: 8, + 32: 4, 33: 5, 34: 6, 35: 7, 52: 6, 53: 7, + # 3d TMs (Sc–Zn): 3, 4, … 12 + **{z: z - 18 for z in range(21, 31)}, + # 4d TMs (Y–Cd): 3, 4, … 12 + **{z: z - 36 for z in range(39, 49)}, + # 5d: La, then Lu–Hg: 3, 4, … 12 + 57: 3, + **{z: z - 68 for z in range(71, 81)}, + # Lanthanides Ce–Yb: all trivalent + **{z: 3 for z in range(58, 71)}, + # Actinides: Ac–Pu ramp 3–8, then Am–Lr trivalent + **{89: 3, 90: 4, 91: 5, 92: 6, 93: 7, 94: 8}, + **{z: 3 for z in range(95, 104)}, +} def str_atom(atom): @@ -279,7 +215,7 @@ def get_BO(AC, UA, DU, valences, UA_pairs, use_graph=True): def valences_not_too_large(BO, valences): - """""" + """Checks that the number of valences isn't too large.""" number_of_bonds_list = BO.sum(axis=1) for valence, number_of_bonds in zip(valences, number_of_bonds_list): if number_of_bonds > valence: @@ -1038,6 +974,11 @@ def xyz2AC_obabel(atoms, xyz, tolerance=0.45): Returns: AC - adjacency matrix + + NOTE: RDKit's GetRcovalent supplies covalent radii for lanthanides and + actinides, so the default 0.45 Å tolerance should work for f-block metals. + If structures with these elements show missing M-L bonds, consider + increasing tolerance to ~0.55-0.60 Å. """ global atomic_valence # atomic_valence[8] = [2,1] diff --git a/steamroll/xyz2mol_tmc/xyz2mol_tmc.py b/steamroll/xyz2mol_tmc/xyz2mol_tmc.py index c0b5d43..ad30926 100644 --- a/steamroll/xyz2mol_tmc/xyz2mol_tmc.py +++ b/steamroll/xyz2mol_tmc/xyz2mol_tmc.py @@ -1,4 +1,11 @@ -"""Module for the xyz2mol functionality for TMCs""" +"""Module for the xyz2mol functionality for TMCs. + +Supports d-block transition metals, lanthanides (La=57, Ce–Yb=58–70, Lu=71), +and actinides (Ac–Lr=89–103). The f-block elements use an ionic decomposition +model where 4f electrons (lanthanides) and most 5f electrons (heavier actinides) +are treated as core-like and non-bonding. Actinide covalency (especially for +early actinides U, Np, Pu) is only partially captured by this approach. +""" import argparse import logging @@ -20,13 +27,23 @@ ) # fmt: off +# Includes d-block transition metals, lanthanides (La=57, Ce-Yb=58-70, Lu=71), +# and actinides (Ac-Lr=89-103). La and Lu are included as honorary members. TRANSITION_METALS = ["Sc","Ti","V","Cr","Mn","Fe","Co","La","Ni","Cu","Zn", "Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","Lu", "Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg", + # Lanthanides (Ce-Yb) + "Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb", + # Actinides (Ac-Lr) + "Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr", ] TRANSITION_METALS_NUM = [21,22,23,24,25,26,27,57,28,29,30,39,40,41, 42,43,44,45,46,47,48,71,72,73,74,75,76,77,78,79,80, + # Lanthanides (Ce-Yb) + 58,59,60,61,62,63,64,65,66,67,68,69,70, + # Actinides (Ac-Lr) + 89,90,91,92,93,94,95,96,97,98,99,100,101,102,103, ] @@ -52,6 +69,7 @@ "Ag": [1], "Cd": [2], "La": [3], + "Lu": [3], "Hf": [4], "Ta": [3, 4, 5], "W": [2, 3, 4, 5, 6], @@ -61,6 +79,36 @@ "Pt": [2, 4], "Au": [1, 3], "Hg": [1, 2], + # Lanthanides (Ce-Yb) + "Ce": [3, 4], + "Pr": [3, 4], + "Nd": [3], + "Pm": [3], + "Sm": [2, 3], + "Eu": [2, 3], + "Gd": [3], + "Tb": [3, 4], + "Dy": [3], + "Ho": [3], + "Er": [3], + "Tm": [2, 3], + "Yb": [2, 3], + # Actinides (Ac-Lr) + "Ac": [3], + "Th": [4], + "Pa": [4, 5], + "U": [3, 4, 5, 6], + "Np": [3, 4, 5, 6, 7], + "Pu": [3, 4, 5, 6, 7], + "Am": [3, 4, 5, 6], + "Cm": [3, 4], + "Bk": [3, 4], + "Cf": [3], + "Es": [3], + "Fm": [3], + "Md": [2, 3], + "No": [2, 3], + "Lr": [3], } # fmt: on @@ -71,7 +119,14 @@ params.splitGrignards = True params.adjustCharges = False -MetalNon_Hg = "[#3,#11,#12,#19,#13,#21,#22,#23,#24,#25,#26,#27,#28,#29,#30,#39,#40,#41,#42,#43,#44,#45,#46,#47,#48,#57,#72,#73,#74,#75,#76,#77,#78,#79,#80]~[B,#6,#14,#15,#33,#51,#16,#34,#52,Cl,Br,I,#85]" +# Build MetalNon_Hg programmatically from TRANSITION_METALS_NUM so that future +# additions to that list are reflected here automatically. +_s_block = [3, 11, 12, 19, 13] +_all_metals_num = _s_block + TRANSITION_METALS_NUM +MetalNon_Hg = ( + "[" + ",".join(f"#{n}" for n in _all_metals_num) + "]" + "~[B,#6,#14,#15,#33,#51,#16,#34,#52,Cl,Br,I,#85]" +) pt = GetPeriodicTable @@ -120,6 +175,23 @@ atomic_valence_electrons[48] = 12 # Cd atomic_valence_electrons[57] = 3 # La + +# Lanthanides — 4f electrons treated as core-like; dominant +3 chemistry. +# Note: only used in get_proposed_ligand_charge() which runs on metal-free fragments. +atomic_valence_electrons[58] = 3 # Ce +atomic_valence_electrons[59] = 3 # Pr +atomic_valence_electrons[60] = 3 # Nd +atomic_valence_electrons[61] = 3 # Pm +atomic_valence_electrons[62] = 3 # Sm +atomic_valence_electrons[63] = 3 # Eu +atomic_valence_electrons[64] = 3 # Gd +atomic_valence_electrons[65] = 3 # Tb +atomic_valence_electrons[66] = 3 # Dy +atomic_valence_electrons[67] = 3 # Ho +atomic_valence_electrons[68] = 3 # Er +atomic_valence_electrons[69] = 3 # Tm +atomic_valence_electrons[70] = 3 # Yb + atomic_valence_electrons[72] = 4 # Hf atomic_valence_electrons[73] = 5 # Ta atomic_valence_electrons[74] = 6 # W @@ -130,6 +202,24 @@ atomic_valence_electrons[79] = 11 # Au atomic_valence_electrons[80] = 12 # Hg +# Actinides — notional bonding electron counts; early actinides are more covalent. +# Note: only used in get_proposed_ligand_charge() which runs on metal-free fragments. +atomic_valence_electrons[89] = 3 # Ac +atomic_valence_electrons[90] = 4 # Th +atomic_valence_electrons[91] = 5 # Pa +atomic_valence_electrons[92] = 6 # U +atomic_valence_electrons[93] = 7 # Np +atomic_valence_electrons[94] = 8 # Pu +atomic_valence_electrons[95] = 3 # Am (treated like lanthanide) +atomic_valence_electrons[96] = 3 # Cm +atomic_valence_electrons[97] = 3 # Bk +atomic_valence_electrons[98] = 3 # Cf +atomic_valence_electrons[99] = 3 # Es +atomic_valence_electrons[100] = 3 # Fm +atomic_valence_electrons[101] = 3 # Md +atomic_valence_electrons[102] = 3 # No +atomic_valence_electrons[103] = 3 # Lr + def shell(cmd, shell=False): if shell: @@ -160,9 +250,8 @@ def fix_NO2(smiles): """ m = Chem.MolFromSmiles(smiles) emol = Chem.RWMol(m) - patt = Chem.MolFromSmarts( - "[#8-]-[#7+0]-[#8-].[#21,#22,#23,#24,#25,#26,#27,#28,#29,#30,#39,#40,#41,#42,#43,#44,#45,#46,#47,#48,#57,#72,#73,#74,#75,#76,#77,#78,#79,#80]" - ) + _metal_smarts = ",".join(f"#{n}" for n in TRANSITION_METALS_NUM) + patt = Chem.MolFromSmarts(f"[#8-]-[#7+0]-[#8-].[{_metal_smarts}]") matches = emol.GetSubstructMatches(patt) for a1, a2, a3, a4 in matches: if not emol.GetBondBetweenAtoms(a1, a4) and not emol.GetBondBetweenAtoms(a3, a4): @@ -230,6 +319,9 @@ def get_proposed_ligand_charge(ligand_mol, cutoff=-10): and omparing with total number of valence electrons. If charge is >= 1 (<-1) and the LUMO (HOMO) is low (high) in energy, two additional electrons are added (removed). The suggested charge is returned. + + NOTE: This runs on metal-free ligand fragments only (after MetalDisconnector + separates the metal). The EHT cutoff is independent of metal identity. """ valence_electrons = 0 passed, result = rdEHTTools.RunMol(ligand_mol) @@ -538,6 +630,10 @@ def get_tmc_mol(xyz_file, overall_charge, with_stereo=False): cut_atoms = [] for i, j in combinations(coordinating_atoms_idx, 2): bond = emol.GetBondBetweenAtoms(int(i), int(j)) + # NOTE: 0.4 Å threshold calibrated for d-block metals. For lanthanides/ + # actinides with longer M-L bonds, relative distances within haptic rings + # should still be comparable. May need adjustment if haptic atoms are + # incorrectly pruned for f-block complexes. if bond and abs(dMat[i, tm_idx] - dMat[j, tm_idx]) >= 0.4: logger.debug( "Haptic bond pattern with too great distance:", diff --git a/tests/data/UCl6.xyz b/tests/data/UCl6.xyz new file mode 100644 index 0000000..1209ef5 --- /dev/null +++ b/tests/data/UCl6.xyz @@ -0,0 +1,9 @@ +7 +charge=-2 +U 0.000000 0.000000 0.000000 +Cl 2.630000 0.000000 0.000000 +Cl -2.630000 0.000000 0.000000 +Cl 0.000000 2.630000 0.000000 +Cl 0.000000 -2.630000 0.000000 +Cl 0.000000 0.000000 2.630000 +Cl 0.000000 0.000000 -2.630000 diff --git a/tests/test_xyz2mol_tmc.py b/tests/test_xyz2mol_tmc.py new file mode 100644 index 0000000..6f2b3cd --- /dev/null +++ b/tests/test_xyz2mol_tmc.py @@ -0,0 +1,184 @@ +"""Tests for lanthanide and actinide support in xyz2mol_tmc.""" + +from pathlib import Path + +from rdkit import Chem + +from steamroll.xyz2mol_tmc.xyz2mol_tmc import ( + ALLOWED_OXIDATION_STATES, + TRANSITION_METALS, + TRANSITION_METALS_NUM, + MetalNon_Hg, + get_tmc_mol, +) + +HERE = Path(__file__).parent +DATA_DIR = HERE / "data" + + +LANTHANIDE_NUMS = list(range(57, 72)) # La(57) through Lu(71) +ACTINIDE_NUMS = list(range(89, 104)) # Ac(89) through Lr(103) + + +def test_lanthanide_nums_in_transition_metals_num(): + """Test that lanthanides are included in transition metals.""" + for n in LANTHANIDE_NUMS: + assert n in TRANSITION_METALS_NUM, f"Atomic number {n} missing from TRANSITION_METALS_NUM" + + +def test_actinide_nums_in_transition_metals_num(): + """Test that actinides are included in transition metals.""" + for n in ACTINIDE_NUMS: + assert n in TRANSITION_METALS_NUM, f"Atomic number {n} missing from TRANSITION_METALS_NUM" + + +def test_lanthanide_symbols_in_allowed_oxidation_states(): + """Test that lanthanides are included in the list of allowed oxidation states.""" + lanthanide_symbols = [ + "La", + "Ce", + "Pr", + "Nd", + "Pm", + "Sm", + "Eu", + "Gd", + "Tb", + "Dy", + "Ho", + "Er", + "Tm", + "Yb", + "Lu", + ] + for sym in lanthanide_symbols: + assert sym in ALLOWED_OXIDATION_STATES, f"{sym} missing from ALLOWED_OXIDATION_STATES" + + +def test_actinide_symbols_in_allowed_oxidation_states(): + """Test that actinides are included in the list of allowed oxidation states.""" + actinide_symbols = [ + "Ac", + "Th", + "Pa", + "U", + "Np", + "Pu", + "Am", + "Cm", + "Bk", + "Cf", + "Es", + "Fm", + "Md", + "No", + "Lr", + ] + for sym in actinide_symbols: + assert sym in ALLOWED_OXIDATION_STATES, f"{sym} missing from ALLOWED_OXIDATION_STATES" + + +def test_lanthanide_symbols_in_transition_metals(): + """Test that lanthanide symbols are included in transition metals.""" + lanthanide_symbols = [ + "Ce", + "Pr", + "Nd", + "Pm", + "Sm", + "Eu", + "Gd", + "Tb", + "Dy", + "Ho", + "Er", + "Tm", + "Yb", + ] + for sym in lanthanide_symbols: + assert sym in TRANSITION_METALS, f"{sym} missing from TRANSITION_METALS" + + +def test_actinide_symbols_in_transition_metals(): + """Test that actinide symbols are included in transition metals.""" + actinide_symbols = [ + "Ac", + "Th", + "Pa", + "U", + "Np", + "Pu", + "Am", + "Cm", + "Bk", + "Cf", + "Es", + "Fm", + "Md", + "No", + "Lr", + ] + for sym in actinide_symbols: + assert sym in TRANSITION_METALS, f"{sym} missing from TRANSITION_METALS" + + +def test_metal_non_hg_smarts_parses(): + """Test that we can parse the MetalNon_Hg SMARTS string.""" + mol = Chem.MolFromSmarts(MetalNon_Hg) + assert mol is not None, "MetalNon_Hg SMARTS failed to parse" + + +def test_metal_non_hg_contains_lanthanides(): + """Test that the MetalNon_Hg SMARTS string contains lanthanides.""" + for n in range(58, 71): + assert f"#{n}" in MetalNon_Hg, f"#{n} (lanthanide) missing from MetalNon_Hg SMARTS" + + +def test_metal_non_hg_contains_actinides(): + """Test that the MetalNon_Hg SMARTS string contains actinides.""" + for n in range(89, 104): + assert f"#{n}" in MetalNon_Hg, f"#{n} (actinide) missing from MetalNon_Hg SMARTS" + + +def test_ce_crown_ether_end_to_end(): + """Ce(+1) 18-crown-6 complex should produce a valid, sanitizable mol.""" + xyz_file = str(DATA_DIR / "Ce_18-crown-6.xyz") + mol = get_tmc_mol(xyz_file, overall_charge=1) + + assert mol is not None, "get_tmc_mol returned None for Ce 18-crown-6" + Chem.SanitizeMol(mol) # must not raise + + # Find the Ce atom and verify it has a formal charge (= oxidation state) + ce_atoms = [a for a in mol.GetAtoms() if a.GetAtomicNum() == 58] + assert len(ce_atoms) == 1, "Expected exactly one Ce atom" + ce_charge = ce_atoms[0].GetFormalCharge() + assert ce_charge == 1, f"Expected Ce formal charge +1, got {ce_charge}" + + +def test_ucl6_end_to_end(): + """[UCl6]2- (octahedral U(IV)) should produce a valid, sanitizable mol.""" + xyz_file = str(DATA_DIR / "UCl6.xyz") + mol = get_tmc_mol(xyz_file, overall_charge=-2) + + assert mol is not None, "get_tmc_mol returned None for UCl6" + Chem.SanitizeMol(mol) # must not raise + + # U should have +4 formal charge: overall -2, six Cl- = -6, so U = +4 + u_atoms = [a for a in mol.GetAtoms() if a.GetAtomicNum() == 92] + assert len(u_atoms) == 1, "Expected exactly one U atom" + u_charge = u_atoms[0].GetFormalCharge() + assert u_charge == 4, f"Expected U formal charge +4, got {u_charge}" + + +def test_ferrocene_regression(): + """Ferrocene should still produce a valid mol with Fe(+2).""" + xyz_file = str(DATA_DIR / "ferrocene.xyz") + mol = get_tmc_mol(xyz_file, overall_charge=0) + + assert mol is not None, "get_tmc_mol returned None for ferrocene" + Chem.SanitizeMol(mol) + + fe_atoms = [a for a in mol.GetAtoms() if a.GetAtomicNum() == 26] + assert len(fe_atoms) == 1, "Expected exactly one Fe atom" + fe_charge = fe_atoms[0].GetFormalCharge() + assert fe_charge == 2, f"Expected Fe formal charge +2, got {fe_charge}" diff --git a/uv.lock b/uv.lock index 3bfa291..10bca45 100644 --- a/uv.lock +++ b/uv.lock @@ -1,113 +1,113 @@ version = 1 -revision = 1 +revision = 3 requires-python = ">=3.11" [[package]] name = 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