datamol-io / medchemLinks
Molecular filtering for drug discovery.
☆71Updated 7 months ago
Alternatives and similar repositories for medchem
Users that are interested in medchem are comparing it to the libraries listed below
Sorting:
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- pythonic interface to virtual screening software☆91Updated 3 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆91Updated last year
- The official repository of Uni-pKa☆89Updated 8 months ago
- Machine Learning dataset splitting for life sciences.☆36Updated last year
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 6 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- ☆29Updated 2 years ago
- Mordred port in cpp☆50Updated 10 months ago
- ☆67Updated 8 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Machine learning accelerated docking screens☆67Updated 11 months ago
- Kinase-focused fragment library☆67Updated last month
- ☆98Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Thompson Sampling☆78Updated 7 months ago
- ☆52Updated 3 months ago
- Simple, lightweight package for genetic algorithms on molecules☆61Updated last year
- ☆66Updated 4 years ago
- ☆77Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- ☆60Updated 6 months ago