[Rdkit-discuss] UFFTYPE error in MMFF minimization
Open-Source Cheminformatics and Machine Learning
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From: Bennion, B. <ben...@ll...> - 2017-10-20 23:04:54
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Hello In order to bypass errors in UFF typing I am using MMFF94 as a minimization forcefield. However errors about UFF atom type are still occurring for Boron. staring MMFF94 minimization CHEMBL2374533 [15:59:34] UFFTYPER: Unrecognized atom type: B_1 (26) [15:59:34] UFFTYPER: Unrecognized atom type: B_1 (27) staring MMFF94 minimization CHEMBL115107 Not sure what things means? Is UFF atom typing just the default behavior and there is no way around it? Thanks Brian |