rdkit / CheTo
CheTo - Chemical Topic Modeling
☆32Updated 3 years ago
Alternatives and similar repositories for CheTo:
Users that are interested in CheTo are comparing it to the libraries listed below
- Create molecular hashes☆27Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Materials from the 2016 RDKit UGM☆39Updated 8 years ago
- pythonic interface to virtual screening software☆86Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 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
- ☆28Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆53Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆56Updated 6 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/☆22Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 weeks ago
- Calculation of interatomic interactions in molecular structures☆83Updated 5 months ago
- ☆30Updated 2 years ago
- ☆32Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- faster docking☆19Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year