Jose A. G. Varela comments

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                                            Jose A. G. Varela

Add automatic data type inference to PandasTools.LoadSDF

Hi there, Would something like the following make sense to you? import rdkit from rdkit.Chem import RDConfig,PandasTools import os from dtype_diet import report_on_dataframe, optimize_dtypes sdfFile = os.path.join(RDConfig.RDDataDir,'NCI/first_200.props.sdf') frame = PandasTools.LoadSDF(sdfFile,smilesName='SMILES',molColName='Molecule',...

Create test cases in rdkit.Avalon

Hi Greg, I'm just starting with the project, my background is Java and C, but I think this ticket can come in handy to deepen in the Avalon tool. I...

VDW Radius Lookup Values?

Hello everyone, Can it be that this ticket is resolved?

GetSubstructMatches does not find all matches in large molecule

Hi there, This ticket seems ok in RDKit version: 2024.09.1pre. short chain: Total atom num: 242 GetSubstructMatches num: 9 Total match num: 9 long chain: Total atom num: 1258 GetSubstructMatches...

EmbedMolecule() returns the coordinates 0, 0, 0 for some peptides derived from MolFromHELM

Hi there , following the documentation of the code you provide, it seems that the problem you have is that you are missing to explicitly add the hydrogens to the...