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jrwnter / cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
MIT License
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Extracting Molecular Descriptors #26

Open alperendalkiran opened 2 years ago

alperendalkiran commented 2 years ago

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 commented 1 year ago
  1. COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)C(N3CCc5cc(OC)c(OC)cc5C3)C(=O)N4)cc1)CC2 --> :heavy_check_mark: 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 --> :heavy_check_mark: Should work