chembl / surechembl-data-client
A collection of scripts for retrieving, storing, and querying SureChEMBL data.
☆35Updated 2 months ago
Related projects: ⓘ
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- 2018 RDKit UGM☆14Updated 5 years ago
- blogpost notebooks☆19Updated 4 years ago
- RF-Score-VS binary☆28Updated 5 years ago
- ☆44Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆67Updated 7 months ago
- This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the …☆10Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 8 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆30Updated 11 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆20Updated 6 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆28Updated 10 months ago
- ☆22Updated 3 years ago
- Generative RNN for molecule de novo design☆16Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆32Updated 3 years ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- ☆16Updated last year
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 4 months ago
- RDKit code for the JCIM article☆15Updated 11 years ago
- Open-source tool for synthons-based library design.☆68Updated last year
- A validating SMILES parser, with support for incomplete SMILES☆22Updated 2 years ago
- Practical Cheminformatics Blog Posts☆52Updated 3 weeks ago
- ☆16Updated 4 years ago
- ☆18Updated last year
- ☆17Updated 7 months ago
- ☆82Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆54Updated 2 years ago