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fix no name molecule parsing #4

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Merged
asiomchen merged 2 commits into from
Apr 15, 2026
Merged

fix no name molecule parsing #4

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112ff72
fix no name molecule parsing
asiomchen Apr 15, 2026
fb42fe5
update version
asiomchen Apr 15, 2026
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8 changes: 8 additions & 0 deletions eslint.config.mjs
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,14 @@ export default tseslint.config(
],
},
},
{
files: ['src/__tests__/**/*.ts'],
languageOptions: {
globals: {
...globals.node,
},
},
},
globalIgnores([
"node_modules",
"dist",
Expand Down
174 changes: 174 additions & 0 deletions missing_names.sdf
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Original file line number Diff line number Diff line change
@@ -0,0 +1,174 @@
with_name
-OEChem-04032607062D

24 25 0 0 0 0 0 0 0999 V2000
3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
2519

$$$$

-OEChem-04032607062D

24 25 0 0 0 0 0 0 0999 V2000
3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
2519

$$$$
caffeine
-OEChem-04032607062D

24 25 0 0 0 0 0 0 0999 V2000
3.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -0.8047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 1.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 2.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 1.9479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 0.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
2519

$$$$
36 changes: 36 additions & 0 deletions no_name_at_all.sdf
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Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,36 @@

-INDIGO-04142622472D

6 6 0 0 0 0 0 0 0 0999 V2000
10.1348 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8652 -5.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0016 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8652 -6.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1348 -6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0038 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
6 4 1 0 0 0 0
4 2 2 0 0 0 0
2 3 1 0 0 0 0
M END
$$$$

-INDIGO-04

6 6 0 0 0 0 0 0 0 0999 V2000
10.1348 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8652 -5.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0016 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8652 -6.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1348 -6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0038 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
1 5 1 0 0 0 0
5 6 2 0 0 0 0
6 4 1 0 0 0 0
4 2 2 0 0 0 0
2 3 1 0 0 0 0
M END
$$$$
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