Uni-Mol
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Unrecognized atom type
Hi,
With some molecules I get (Unimol Docking V2):
/media/christian/VS1/VS/Results_Unimol/MC4R_protein/Poses/Sublibrary_05/CHEMBL-3740791-1.sdf-Cc1ccnc(N(CCC(=O)[O-])C(=O)c2ccc3c(c2)nc(CNc2ccc(C(N)=[NH2+])cc2F)n3C)c1-RMSD:173.775 [02:07:56] UFFTYPER: Unrecognized atom type: S_6+6 (0) /media/christian/VS1/VS/Results_Unimol/MC4R_protein/Poses/Sublibrary_05/Enamine-Z3019139935-2.sdf-Cc1cc(N2CCC(O)(C[NH+]3CCOCC3)CC2)nc(N(C)c2ccccc2)[nH+]1-RMSD:171.117 3%|█▎ | 63/1959 [01:50<50:00, 1.58s/it][02:07:56] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:57] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:58] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:58] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:58] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:59] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:59] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:59] UFFTYPER: Unrecognized atom type: S_6+6 (0) /media/christian/VS1/VS/Results_Unimol/MC4R_protein/Poses/Sublibrary_05/ChemDiv-V014-0652-1.sdf-CC(C)CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(Cl)cc1)C(=O)C(C)(C)CCl-RMSD:173.7905 [02:07:59] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:07:59] UFFTYPER: Unrecognized atom type: S_6+6 (0) 3%|█▎ | 64/1959 [01:54<1:02:15, 1.97s/it][02:08:00] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:08:00] UFFTYPER: Unrecognized atom type: S_6+6 (0) [02:08:00] UFFTYPER: Unrecognized atom type: S_6+6 (0)
It does it even if I use the latest version of RDKIT.