[Rdkit-discuss] Peptide cis/trans bonds

Hi, Does anyone know how I can force RDKit to keep peptide bonds ‘trans’ during conformer generation and subsequent minimisation? The structures will be used for docking so the absolute quality of the geometries is not so much an issue but I’d like to avoid glaringly awkward things like these

Re: [Rdkit-discuss] Pharm2D.SigFactory and psql issues

The first part has a quick reply: I haven't yet done the PostgreSQL builds for conda; that's on my list, but it likely won't happen until later this week. The second requires more thought... From: Pavel Polishchuk Sent: Monday, April

[Rdkit-discuss] Pharm2D.SigFactory and psql issues

Hello, I found two issues which are reproducible in 2016.09 and 2017.3 conda builds. 0. The first issue is related to PostgreSQL. If I try to install it from conda it asks me to downgrade rdkit to 2016.3. After downgrading of rdkit psql works well. 1. Generation of 2D pharmacophore