Exscientia / molfluxLinks
A foundational package for molecular predictive modelling
☆94Updated last year
Alternatives and similar repositories for molflux
Users that are interested in molflux are comparing it to the libraries listed below
Sorting:
- ☆98Updated last year
- Recursion's molecular foundation model☆64Updated 6 months ago
- CheMeleon Descriptor-based Foundation Model☆96Updated last week
- Community-Maintained Version of mordred☆91Updated last week
- ☆91Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Molecular filtering for drug discovery.☆71Updated 7 months ago
- Thompson Sampling☆78Updated 7 months ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- Kinase-focused fragment library☆67Updated last month
- Simple package for fast molecular similarity searches☆159Updated 3 months ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆210Updated last week
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆61Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- LillyMol Public Code☆127Updated 4 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆94Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 9 months ago
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆127Updated 2 years ago
- Mordred port in cpp☆50Updated 10 months ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆72Updated 3 months ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- Foster the development of impactful AI models in drug discovery.☆138Updated 4 months ago
- The official repository of Uni-pKa☆89Updated 8 months ago