JacksonBurns / chemeleonLinks
CheMeleon Descriptor-based Foundation Model
☆90Updated last month
Alternatives and similar repositories for chemeleon
Users that are interested in chemeleon are comparing it to the libraries listed below
Sorting:
- The official repository of Uni-pKa☆82Updated 6 months ago
- ☆95Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆74Updated last week
- Recursion's molecular foundation model☆62Updated 4 months ago
- Machine learning accelerated docking screens☆63Updated 9 months ago
- ☆45Updated 7 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 8 months ago
- Mordred port in cpp☆50Updated 8 months ago
- ai_in_chemistry_workshop☆78Updated last year
- ☆76Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- Community-Maintained Version of mordred☆87Updated last week
- The graph-convolutional neural network for pka prediction☆89Updated last year
- Thompson Sampling☆76Updated 5 months ago
- Creating machine learning algorithms from scratch☆18Updated 6 months ago
- Practical Cheminformatics Blog Posts☆66Updated last week
- rdkit scripts making life easier☆74Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆68Updated 4 months ago
- ☆89Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆87Updated 2 weeks ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆167Updated last month
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆59Updated 7 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆66Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- A foundational package for molecular predictive modelling☆94Updated last year
- Experiments for the method comparison paper.☆34Updated 3 weeks ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆86Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month