[Rdkit-discuss] SetProp question

Hi, when I try to set a new property, existing or not, in an Mol objet I got the following message: I Use rdkit through myChembl. rdBase.rdkitVersion '2015.03.1' -- ma = [] for m in mols: if m.HasProp("Notebook"): evoid = m.GetProp("Notebook")

Re: [Rdkit-discuss] SetProp question

Hi, Python is case sensitive, you need to do: m.SetProp("TRPM4IC50", bb) I hope this helps, -greg On Fri, Apr 7, 2017 at 2:30 AM, François-Régis Chalaoux < chalaou...@gmail.com> wrote: > Hi, > > when I try to set a new property, existing or not, in an Mol objet I got > the following message:

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,

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

Tom, On Fri, Apr 7, 2017 at 3:28 AM, Shubbey McBean wrote: > 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

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

Hi, Sorry I haven't followed up on the github questions yet. Between travel and getting the release ready I've been pretty busy. I think this code snippet is mostly correct: Kekulize(mol); assignChiralTypesFrom3D(mol); assignStereochemistry(mol,true,true); compute2DCoords(mol); const Conformer