datamol-io / medchem
Molecular filtering for drug discovery.
☆56Updated 3 months ago
Alternatives and similar repositories for medchem:
Users that are interested in medchem are comparing it to the libraries listed below
- ☆78Updated 8 months ago
- pythonic interface to virtual screening software☆86Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- ☆56Updated 2 years ago
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- ☆84Updated last year
- Practical Cheminformatics Blog Posts☆59Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- Machine Learning dataset splitting for life sciences.☆27Updated 9 months ago
- Mordred port in cpp☆48Updated last month
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆49Updated 6 months ago
- Thompson Sampling☆66Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- ☆23Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- BitBIRCH clustering algorithm☆65Updated 3 weeks ago
- ☆49Updated this week
- Machine learning accelerated docking screens☆48Updated 3 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 5 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆45Updated 4 years ago
- ☆16Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated this week
- ☆65Updated 4 years ago