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Extracting Molecular Descriptors #26

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alperendalkiran opened this issue Jun 14, 2022 · 1 comment
Open

Extracting Molecular Descriptors #26

alperendalkiran opened this issue Jun 14, 2022 · 1 comment

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@alperendalkiran
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I was trying to extract molecular descriptors for the following smiles, however, the CDDD couldn't extract them. Do you know what is the reason? Thanks in advance.
smiles
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)C(N3CCc5cc(OC)c(OC)cc5C3)C(=O)N4)cc1)CC2
CC(C)c1csc(C@HNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
Cl.O=C(O)[C@@h]1CCCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)C1
COCCOc1cc2c(cc1OC)CCN(CCOc1ccc(/C=C/C(=O)c3ccc(C)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2

@lianghsun
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  1. COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)C(N3CCc5cc(OC)c(OC)cc5C3)C(=O)N4)cc1)CC2 --> ✔️ Should work
  2. CC(C)c1csc([C@HNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1 --> ❌ Not valid SMILES format
  3. Cl.O=C(O)[C@@h]1CCCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)C1 --> ❌ Not valid SMILES format
  4. COCCOc1cc2c(cc1OC)CCN(CCOc1ccc(/C=C/C(=O)c3ccc(C)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2 --> ✔️ Should work

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