JacksonBurns / chemeleonLinks
CheMeleon Descriptor-based Foundation Model
☆96Updated last week
Alternatives and similar repositories for chemeleon
Users that are interested in chemeleon are comparing it to the libraries listed below
Sorting:
- Recursion's molecular foundation model☆64Updated 6 months ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- ☆98Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 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 10 months ago
- ☆91Updated last year
- ☆49Updated 9 months ago
- Machine learning accelerated docking screens☆67Updated 11 months ago
- ai_in_chemistry_workshop☆78Updated last year
- A foundational package for molecular predictive modelling☆94Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- Thompson Sampling☆78Updated 7 months ago
- Molecular Library Toolbox☆62Updated 2 weeks ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- ☆67Updated 8 months ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- ☆77Updated 2 years ago
- Creating machine learning algorithms from scratch☆18Updated 8 months ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆90Updated last month
- ☆62Updated 9 months ago
- Implementations of different GNNs from scratch for chemists☆159Updated this week
- Kinase-focused fragment library☆67Updated last month
- Mordred port in cpp☆50Updated 10 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 9 months ago