WebJan 25, 2024 · These histograms were generated on a filtered / curated CCDC CSD dataset (unlike my hairy monster dataset here). The first thing to notice is that they calculated a dihedral between 0 and 360, I just took the angles popping out of rdkit (between -180 and 180). So a bit of a mindgame to compare both.
rdkit - How to compute the synthetic accessibility score in Python ...
WebMar 1, 2024 · 1 Answer Sorted by: 1 I have been able to resolve the problem following this post here by reinstalling conda. But I still changed the version 2024 of rdkit when installing. conda create -n my-rdkit-env -c rdkit rdkit=2024.* Everything seems to be working now. Share Improve this answer Follow answered May 15, 2024 at 16:31 BND 592 9 22 Add a … WebMar 1, 2024 · The query is describing a molecule consisting of a pyriding ring with an methoxy substituted either ortho, meta, or para to the N atom. The RDKit includes functionality in the rdkit.Chem.rdMolEnumerator module which allows you enumerate all of the molecules which are described by this query.. The function … cannabis fines ontario
Getting Started with the RDKit in Python
WebThe dictionary provided is populated with one entry per bit set in the fingerprint, the keys are the bit ids, the values are lists of (atom index, radius) tuples. Interpreting the above: bit 98513984 is set twice: once by atom 1 and once by atom 2, each at radius 1. Bit 4048591891 is set once by atom 5 at radius 2. WebI'm using RDKit and trying to check molecules for exact match. After using Chem.MolFromSmiles() the expression m == p apparently doesn't lead to the desired … WebJan 6, 2024 · from rdkit import Chem from rdkit.Chem import rdFingerprintGenerator from rdkit.Chem import DataStructs mol1 = ('CCO', 'CCOO') mol2 = ('CC') fii = Chem.MolFromSmiles (mol2) fpgen1 = rdFingerprintGenerator.GetMorganGenerator (radius=2) fps1 = [fpgen1.GetFingerprint (m) for m in fii] for m in mol1: fi = … fix it auto gig harbor