cthoyt / chembl-downloader
Write reproducible code for getting and processing ChEMBL
☆71Updated 11 months ago
Alternatives and similar repositories for chembl-downloader:
Users that are interested in chembl-downloader are comparing it to the libraries listed below
- Python for chemoinformatics☆50Updated 5 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- rdkit scripts making life easier☆61Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆63Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆85Updated 3 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆87Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆39Updated last year
- ☆85Updated last year
- Practical Cheminformatics Blog Posts☆55Updated 2 months ago
- ☆63Updated 3 years ago
- ☆20Updated last year
- Open-source tool for synthons-based library design.☆71Updated last week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Molecular filtering for drug discovery.☆55Updated 2 weeks ago
- ☆70Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆58Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆80Updated last month
- The graph-convolutional neural network for pka prediction☆70Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Massively multitask stacked model for predicting activity of thousands of biological assays☆32Updated 3 years ago
- ☆16Updated last year
- ☆45Updated 2 years ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- Reaction SMILES-AA mapping via language modelling☆29Updated 4 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated 10 months ago
- Simple package for fast molecular similarity searches☆118Updated this week
- ☆56Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago