Re: [Rdkit-discuss] Functions to call to generate wedge information when given 3D coordinates (C++)

Thanks for the response, Greg! When I set cleanIt=false, I get the same results as if I didn't call assignStereoChemistry() at all. In this case, the fused ring example (cases 1 and 2 in the GitHub thread) look correct, but, as you noted, the third case looks wrong. So I guess the question is,

[Rdkit-discuss] Functions to call to generate wedge information when given 3D coordinates (C++)

Hello again! RDKit nicely provides several functions to accept molecule input under the FileParsers module. For example, we have MolFileToMol(), MolBlockToMol(), Mol2FileToMol(), and so forth. Each of these parses the input and then does various cleanup to generate stereochemistry and such. In

[Rdkit-discuss] Question about WedgeMolBonds

Hi, I am using WedgeMolBonds() to label converted 3D->2D conformations, roughly: // ... read in 3D mol assignChiralTypesFrom3D(mol); assignStereochemistry(mol,true,true); WedgeMolBonds(mol,()); compute2DCoords(...) However, this does not produce an accurate result. In order to "fix"