Hi everyone, I was looking to this publication, https://ac.els-cdn.com/S1093326300000681/1-s2.0-S1093326300000681-main.pdf?_tid=033b6222-19b5-4e85-85d2-b67dc6681349&acdnat=1549734949_d018ae3b23b63226cea6158e93ca0285, It’s the Labute publication on MOE VSA descriptors. They extracted ideal bond lengths and atom radius from MMFF94 optimization. It seems that every implementation (Daylight, RDKIT, DRAGON) has changed the original ideal bond lengths, using the default one contained In the reference periodic table of each software. I wanted to reproduce VSA With CDK and I’m wondering if ideal bond length information is already contained in CDK could be useful, and possibly more accurate than a 2000 publication.
Do CDK has reference ideal bond length or a way to calculate it without 3d optimization? Inviato da Posta<https://go.microsoft.com/fwlink/?LinkId=550986> per Windows 10
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