[Rdkit-discuss] DeleteSubstructs issue

Hi There appears to be an issue with the DeleteSubstructs method when deleting groups from an aromatic N. The H-count is not reset properly leading to a kekulise error. The workaround is to Kekulise the molecule first. Of course, this would require more extensive SMARTS based substructures to

Re: [Rdkit-discuss] RDKfingerprint function

Sorry I missed this thread earlier. I think the documentation answers this question: https://www.rdkit.org/docs/RDKit_Book.html#rdkit-fingerprints -greg On Tue, May 18, 2021 at 12:34 PM Nils Weskamp wrote: > Hi Din, > > to the best of my knowledge, the "RDKit" fingerprints are a path-based >

Re: [Rdkit-discuss] rdkit and pip

Hi Marco, On Wed, May 26, 2021 at 2:37 PM Marco Stenta wrote: > Dear Colleagues, > I recently came across this > https://pypi.org/project/rdkit-pypi/ > > is pip going to be supported officially by the dev community? any plan? > I'm not quite sure yet. I believe that at the moment the pip

[Rdkit-discuss] Avogadro2 scripts for RDKit

Dear all, For years, people have asked about running RDKit inside Avogadro (e.g., generating conformers with ETKDG instead of Open Babel). The new Avogadro 1.94 release makes it much easier to download and install Python scripts - Avogadro hands off a SDF file, something happens and RDKit