diff --git a/data-raw/structures/generate_svgs.py b/data-raw/structures/generate_svgs.py
index 60afd21..2447d79 100644
--- a/data-raw/structures/generate_svgs.py
+++ b/data-raw/structures/generate_svgs.py
@@ -38,21 +38,32 @@
"Escherichia_coli": {
"fasta": FASTA_DIR / "eschColi_K_12_MG1655-mature-tRNAs.fa",
"cm": CM_DIR / "TRNAinf-bact.cm",
+ "sec_cm": CM_DIR / "TRNAinf-bact-SeC.cm",
},
"Saccharomyces_cerevisiae": {
"fasta": FASTA_DIR / "sacCer3-mature-tRNAs.fa",
"cm": CM_DIR / "TRNAinf-euk.cm",
+ "sec_cm": CM_DIR / "TRNAinf-euk-SeC.cm",
},
"Homo_sapiens": {
"fasta": FASTA_DIR / "hg38-mature-tRNAs.fa",
"cm": CM_DIR / "TRNAinf-euk.cm",
+ "sec_cm": CM_DIR / "TRNAinf-euk-SeC.cm",
},
"T4_phage": {
"fasta": FASTA_DIR / "phageT4-tRNAs.fa",
"cm": CM_DIR / "TRNAinf-bact.cm",
+ "sec_cm": CM_DIR / "TRNAinf-bact-SeC.cm",
},
}
+# Map GtRNAdb isotype names to MODOMICS subtype names
+ISOTYPE_TO_MODOMICS = {
+ "fMet": "Ini",
+ "Ile2": "Ile",
+ "SeC": "Sec",
+}
+
def main():
"""Generate SVGs for all configured organisms."""
@@ -64,21 +75,37 @@ def main():
org_dir = OUTPUT_DIR / org_name
org_dir.mkdir(parents=True, exist_ok=True)
- # Step 1: Align sequences against tRNAscan-SE CM
+ # Step 1: Split FASTA into standard and SeC sequences
fasta_path = org_info["fasta"]
if not fasta_path.exists():
print(f" WARNING: FASTA not found: {fasta_path}")
continue
+ std_fasta, sec_fasta = split_sec_fasta(fasta_path)
+
+ # Step 2a: Align standard sequences against tRNAscan-SE CM
cm_path = org_info["cm"]
- sto_path = run_cmalign(fasta_path, cm_path)
+ sto_path = run_cmalign(std_fasta, cm_path)
if sto_path is None:
print(f" WARNING: cmalign failed for {org_name}")
continue
- # Step 2: Parse aligned sequences and structures
trnas = parse_cmalign_stockholm(sto_path)
+ # Step 2b: Align SeC sequences with the SeC-specific CM
+ if sec_fasta is not None:
+ sec_cm = org_info.get("sec_cm")
+ if sec_cm and sec_cm.exists():
+ sec_sto = run_cmalign(sec_fasta, sec_cm)
+ if sec_sto is not None:
+ sec_trnas = parse_cmalign_stockholm(sec_sto)
+ trnas.update(sec_trnas)
+ print(f" Added {len(sec_trnas)} SeC tRNA(s)")
+ else:
+ print(" WARNING: cmalign failed for SeC sequences")
+ else:
+ print(" WARNING: SeC CM not found, skipping SeC tRNAs")
+
if not trnas:
print(f" WARNING: No tRNA data extracted for {org_name}")
continue
@@ -97,7 +124,10 @@ def main():
filtered = {
k: v
for k, v in trnas.items()
- if extract_isotype(k) in modomics_isotypes
+ if ISOTYPE_TO_MODOMICS.get(
+ extract_isotype(k), extract_isotype(k)
+ )
+ in modomics_isotypes
}
print(
f" Filtered to {len(filtered)}/{len(trnas)} tRNAs "
@@ -185,6 +215,57 @@ def run_cmalign(fasta_path: Path, cm_path: Path) -> Path | None:
return None
+def split_sec_fasta(fasta_path: Path) -> tuple[Path, Path | None]:
+ """Split a FASTA into standard and selenocysteine tRNA sequences.
+
+ SeC tRNAs need a different covariance model for structural alignment.
+ Returns (standard_fasta_path, sec_fasta_path_or_None).
+ """
+ std_records = []
+ sec_records = []
+
+ with open(fasta_path) as f:
+ header = None
+ seq_lines = []
+ for line in f:
+ line = line.rstrip()
+ if line.startswith(">"):
+ if header is not None:
+ record = header + "\n" + "\n".join(seq_lines) + "\n"
+ if "tRNA-SeC-" in header or "tRNA-Sec-" in header:
+ sec_records.append(record)
+ else:
+ std_records.append(record)
+ header = line
+ seq_lines = []
+ else:
+ seq_lines.append(line)
+ if header is not None:
+ record = header + "\n" + "\n".join(seq_lines) + "\n"
+ if "tRNA-SeC-" in header or "tRNA-Sec-" in header:
+ sec_records.append(record)
+ else:
+ std_records.append(record)
+
+ # Write standard sequences to temp file
+ std_fd, std_path = tempfile.mkstemp(suffix=".fa")
+ with open(std_path, "w") as f:
+ f.writelines(std_records)
+ std_path = Path(std_path)
+
+ # Write SeC sequences if any
+ sec_path = None
+ if sec_records:
+ sec_fd, sec_path = tempfile.mkstemp(suffix=".fa")
+ with open(sec_path, "w") as f:
+ f.writelines(sec_records)
+ sec_path = Path(sec_path)
+ print(f" Split FASTA: {len(std_records)} standard, "
+ f"{len(sec_records)} SeC sequences")
+
+ return std_path, sec_path
+
+
def parse_cmalign_stockholm(sto_path: Path) -> dict:
"""Parse cmalign Stockholm output into per-tRNA sequences and structures.
diff --git a/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.json b/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.json
index 8066562..412723d 100644
--- a/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.json
+++ b/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.json
@@ -3,464 +3,464 @@
{
"base": "G",
"x": 71.51,
- "y": 59.3,
+ "y": 51.74,
"pos": 1
},
{
"base": "G",
"x": 71.51,
- "y": 66.86,
+ "y": 59.3,
"pos": 2
},
{
"base": "G",
"x": 71.51,
- "y": 74.42,
+ "y": 66.86,
"pos": 3
},
{
"base": "G",
"x": 71.51,
- "y": 81.98,
+ "y": 74.42,
"pos": 4
},
{
"base": "C",
"x": 71.72,
- "y": 89.54,
+ "y": 81.98,
"pos": 5
},
{
"base": "U",
"x": 71.72,
- "y": 97.1,
+ "y": 89.54,
"pos": 6
},
{
"base": "A",
"x": 71.92,
- "y": 104.66,
+ "y": 97.1,
"pos": 7
},
{
"base": "U",
"x": 64.29,
- "y": 106.05,
+ "y": 98.49,
"pos": 8
},
{
"base": "A",
"x": 58.32,
- "y": 110.42,
+ "y": 102.86,
"pos": 9
},
{
"base": "G",
"x": 54.12,
- "y": 116.96,
+ "y": 109.4,
"pos": 10
},
{
"base": "C",
"x": 46.77,
- "y": 116.96,
+ "y": 109.4,
"pos": 11
},
{
"base": "U",
"x": 39.21,
- "y": 116.96,
+ "y": 109.4,
"pos": 12
},
{
"base": "C",
"x": 31.65,
- "y": 116.96,
+ "y": 109.4,
"pos": 13
},
{
"base": "A",
"x": 26.52,
- "y": 111.61,
+ "y": 104.05,
"pos": 14
},
{
"base": "G",
"x": 18.69,
- "y": 110.13,
+ "y": 102.57,
"pos": 15
},
{
"base": "C",
"x": 11.91,
- "y": 113.02,
+ "y": 105.46,
"pos": 16
},
{
"base": "U",
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- "y": 119.3,
+ "y": 111.74,
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},
{
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+ "y": 119.3,
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},
{
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+ "y": 125.59,
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},
{
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+ "y": 128.47,
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},
{
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+ "y": 126.99,
"pos": 21
},
{
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+ "y": 121.64,
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},
{
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+ "y": 121.64,
"pos": 23
},
{
"base": "G",
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+ "y": 121.64,
"pos": 24
},
{
"base": "C",
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- "y": 129.2,
+ "y": 121.64,
"pos": 25
},
{
"base": "G",
"x": 58.33,
- "y": 135.48,
+ "y": 127.92,
"pos": 26
},
{
"base": "C",
"x": 64.83,
- "y": 139.67,
+ "y": 132.11,
"pos": 27
},
{
"base": "U",
"x": 64.83,
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+ "y": 139.67,
"pos": 28
},
{
"base": "U",
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+ "y": 147.23,
"pos": 29
},
{
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+ "y": 154.79,
"pos": 30
},
{
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+ "y": 162.35,
"pos": 31
},
{
"base": "A",
"x": 60.15,
- "y": 175.68,
+ "y": 168.12,
"pos": 32
},
{
"base": "U",
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+ "y": 175.67,
"pos": 33
},
{
"base": "G",
"x": 63.58,
- "y": 189.49,
+ "y": 181.93,
"pos": 34
},
{
"base": "G",
"x": 70.74,
- "y": 191.9,
+ "y": 184.34,
"pos": 35
},
{
"base": "C",
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- "y": 189.49,
+ "y": 181.93,
"pos": 36
},
{
"base": "A",
"x": 82.57,
- "y": 183.23,
+ "y": 175.67,
"pos": 37
},
{
"base": "U",
"x": 81.96,
- "y": 175.68,
+ "y": 168.12,
"pos": 38
},
{
"base": "G",
"x": 76.86,
- "y": 169.91,
+ "y": 162.35,
"pos": 39
},
{
"base": "C",
"x": 77.07,
- "y": 162.35,
+ "y": 154.79,
"pos": 40
},
{
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"x": 77.28,
- "y": 154.79,
+ "y": 147.23,
"pos": 41
},
{
"base": "A",
"x": 77.28,
- "y": 147.23,
+ "y": 139.67,
"pos": 42
},
{
"base": "G",
"x": 76.86,
- "y": 139.67,
+ "y": 132.11,
"pos": 43
},
{
"base": "A",
"x": 83.08,
- "y": 144.52,
+ "y": 136.96,
"pos": 44
},
{
"base": "G",
"x": 90.22,
- "y": 144.77,
+ "y": 137.21,
"pos": 45
},
{
"base": "G",
"x": 96.34,
- "y": 140.33,
+ "y": 132.77,
"pos": 46
},
{
"base": "U",
"x": 98.65,
- "y": 133.07,
+ "y": 125.51,
"pos": 47
},
{
"base": "C",
"x": 95.85,
- "y": 126.05,
+ "y": 118.49,
"pos": 48
},
{
"base": "A",
"x": 89.53,
- "y": 122.23,
+ "y": 114.67,
"pos": 49
},
{
"base": "G",
"x": 96.67,
- "y": 122.23,
+ "y": 114.67,
"pos": 50
},
{
"base": "C",
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- "y": 122.23,
+ "y": 114.67,
"pos": 51
},
{
"base": "G",
"x": 111.79,
- "y": 122.23,
+ "y": 114.67,
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},
{
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+ "y": 114.67,
"pos": 53
},
{
"base": "U",
"x": 125.33,
- "y": 127.12,
+ "y": 119.56,
"pos": 54
},
{
"base": "U",
"x": 132.88,
- "y": 127.52,
+ "y": 119.96,
"pos": 55
},
{
"base": "C",
"x": 139.13,
- "y": 123.28,
+ "y": 115.72,
"pos": 56
},
{
"base": "G",
"x": 141.33,
- "y": 116.11,
+ "y": 108.55,
"pos": 57
},
{
"base": "A",
"x": 139.34,
- "y": 108.95,
+ "y": 101.39,
"pos": 58
},
{
"base": "U",
"x": 132.88,
- "y": 104.7,
+ "y": 97.14,
"pos": 59
},
{
"base": "C",
"x": 125.33,
- "y": 105.1,
+ "y": 97.54,
"pos": 60
},
{
"base": "C",
"x": 119.56,
- "y": 109.99,
+ "y": 102.43,
"pos": 61
},
{
"base": "C",
"x": 112.0,
- "y": 109.99,
+ "y": 102.43,
"pos": 62
},
{
"base": "G",
"x": 104.23,
- "y": 109.99,
+ "y": 102.43,
"pos": 63
},
{
"base": "C",
"x": 96.88,
- "y": 109.99,
+ "y": 102.43,
"pos": 64
},
{
"base": "U",
"x": 89.32,
- "y": 109.99,
+ "y": 102.43,
"pos": 65
},
{
"base": "U",
"x": 83.96,
- "y": 104.66,
+ "y": 97.1,
"pos": 66
},
{
"base": "A",
"x": 84.16,
- "y": 97.1,
+ "y": 89.54,
"pos": 67
},
{
"base": "G",
"x": 83.75,
- "y": 89.54,
+ "y": 81.98,
"pos": 68
},
{
"base": "C",
"x": 83.96,
- "y": 81.98,
+ "y": 74.42,
"pos": 69
},
{
"base": "U",
"x": 83.96,
- "y": 74.42,
+ "y": 66.86,
"pos": 70
},
{
"base": "C",
"x": 83.96,
- "y": 66.86,
+ "y": 59.3,
"pos": 71
},
{
"base": "C",
"x": 83.96,
- "y": 59.3,
+ "y": 51.74,
"pos": 72
},
{
"base": "A",
"x": 84.16,
- "y": 51.74,
+ "y": 44.18,
"pos": 73
},
{
"base": "C",
"x": 83.96,
- "y": 44.18,
+ "y": 36.62,
"pos": 74
},
{
"base": "C",
"x": 83.96,
- "y": 36.62,
+ "y": 29.06,
"pos": 75
},
{
"base": "A",
"x": 84.16,
- "y": 29.06,
+ "y": 21.5,
"pos": 76
}
],
"width": 154.67,
- "height": 199.4,
+ "height": 191.84,
"lines": [],
"trna_name": "tRNA-Ala-GGC",
"sequence": "GGGGCUAUAGCUCAGCUGGGAGAGCGCUUGCAUGGCAUGCAAGAGGUCAGCGGUUCGAUCCCGCUUAGCUCCACCA",
"structure": "<<<<<<<..<<<<........>>>>.<<<<<.......>>>>>.....<<<<<.......>>>>>>>>>>>>...."
-}
+}
\ No newline at end of file
diff --git a/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.svg b/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.svg
index 6f73eef..4243b98 100644
--- a/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.svg
+++ b/inst/extdata/structures/Escherichia_coli/tRNA-Ala-GGC.svg
@@ -4,12 +4,15 @@
xmlns:xlink="http://www.w3.org/1999/xlink"
version="1.0"
width="154.669"
- height="199.397"
+ height="191.837"
id="svg2403"
xml:space="preserve">
tRNA-Ala-GGC
+
@@ -30,19 +33,19 @@
d="M 78.6015 94.4085 L 82.4895 94.4085 "/>
+ d="M 57.0385 110.885 L 57.0385 114.773 "/>
+ d="M 49.4785 110.885 L 49.4785 114.773 "/>
+ d="M 41.9185 110.885 L 41.9185 114.773 "/>
+ d="M 34.3585 110.885 L 34.3585 114.773 "/>
+ d="M 71.7146 129.42 L 75.6026 129.42 "/>
@@ -57,257 +60,251 @@
d="M 71.7146 159.66 L 75.6026 159.66 "/>
+ d="M 92.0265 107.803 L 92.0265 103.915 "/>
+ d="M 99.5865 107.803 L 99.5865 103.915 "/>
+ d="M 107.146 107.803 L 107.146 103.915 "/>
+ d="M 114.706 107.803 L 114.706 103.915 "/>
-
-
- G
-
-
- G
+ d="M 122.266 107.803 L 122.266 103.915 "/>
+
+ G
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- G
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+ C
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- A
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+ U
-
- U
+
+ A
-
- A
+
+ U
-
- G
+
+ A
-
- C
+
+ G
-
- U
+
+ C
-
- C
+
+ U
-
- A
+
+ C
-
- G
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+ A
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- C
+
+ G
-
- U
+
+ C
-
- G
+
+ U
-
- G
+
+ G
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- G
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+ G
-
- A
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- G
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+ A
-
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+ G
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+ A
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+ C
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+
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+
+ C
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+
+ A
-
- 5'
+ d="M 74.4255 45.4847 A 1.78191,1.78191 270 0,0 72.6436,43.7028L 69.0798 43.7028 "/>
+
+ 5'
diff --git a/inst/extdata/structures/Escherichia_coli/tRNA-Ala-TGC.json b/inst/extdata/structures/Escherichia_coli/tRNA-Ala-TGC.json
index c015e6f..128e8d7 100644
--- a/inst/extdata/structures/Escherichia_coli/tRNA-Ala-TGC.json
+++ b/inst/extdata/structures/Escherichia_coli/tRNA-Ala-TGC.json
@@ -3,464 +3,464 @@
{
"base": "G",
"x": 71.51,
- "y": 59.3,
+ "y": 51.74,
"pos": 1
},
{
"base": "G",
"x": 71.51,
- "y": 66.86,
+ "y": 59.3,
"pos": 2
},
{
"base": "G",
"x": 71.51,
- "y": 74.42,
+ "y": 66.86,
"pos": 3
},
{
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"x": 71.51,
- "y": 81.98,
+ "y": 74.42,
"pos": 4
},
{
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- "y": 89.54,
+ "y": 81.98,
"pos": 5
},
{
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- "y": 97.1,
+ "y": 89.54,
"pos": 6
},
{
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"x": 71.92,
- "y": 104.66,
+ "y": 97.1,
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},
{
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"x": 64.29,
- "y": 106.05,
+ "y": 98.49,
"pos": 8
},
{
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- "y": 110.42,
+ "y": 102.86,
"pos": 9
},
{
"base": "G",
"x": 54.12,
- "y": 116.96,
+ "y": 109.4,
"pos": 10
},
{
"base": "C",
"x": 46.77,
- "y": 116.96,
+ "y": 109.4,
"pos": 11
},
{
"base": "U",
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