[Rdkit-discuss] Announce: RDKit for Excel.

2017-06-18 Thread Jan Holst Jensen
Hi RDKitters, I am happy to announce an open source Excel add-in that gives easy access to the RDKit Python API. The add-in is BSD-licensed like RDKit. https://github.com/janholstjensen/rdkit4excel Screenshot of the add-in running in Excel 2016 (note: molecule rendering requires additional

[Rdkit-discuss] difference in VdW radii between Open Babel 2.3.2 and rdkit 201503

2017-06-18 Thread Francois BERENGER
Hello, Sometimes, as a computer scientist, I am quite worried by chemical software libraries: $ cat data/ethanol.pqr COMPNDethanol AUTHORGENERATED BY OPEN BABEL 2.3.2 HETATM1 C LIG 1 -0.017 -0.601 0.000 0.04138432 1.700 C HETATM2 C LIG 1 1.247

Re: [Rdkit-discuss] Canonical order in SMILES

2017-06-18 Thread Jean-Marc Nuzillard
Dear Brian, thank you! This is exactly what I needed. All the best, Jean-Marc Le 17/06/2017 à 15:05, Brian Kelley a écrit : After canonicalization, do the following d = mol.GetPropsAsDict(True,True) In the dictionary there will be a key something like _smilesAtomOutputOrder which contains