iwatobipen / py4chemoinformaticsLinks
Python for chemoinformatics
☆52Updated 6 years ago
Alternatives and similar repositories for py4chemoinformatics
Users that are interested in py4chemoinformatics are comparing it to the libraries listed below
Sorting:
- ☆77Updated 2 years ago
- ☆65Updated 4 years ago
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- ☆47Updated 5 years ago
- ☆29Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆45Updated 3 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Machine learning accelerated docking screens☆65Updated 10 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- ☆98Updated 9 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆60Updated 3 years ago
- ☆17Updated last year
- ☆38Updated 4 years ago
- ☆76Updated 3 years ago