ajing / ChemTreeMapLinks
An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The project website:
☆30Updated 8 years ago
Alternatives and similar repositories for ChemTreeMap
Users that are interested in ChemTreeMap are comparing it to the libraries listed below
Sorting:
- Molecular standardisation tool☆77Updated 5 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 9 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 5 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆59Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- ☆76Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆52Updated 4 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated this week
- ☆53Updated 3 weeks ago
- ☆98Updated 8 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆31Updated 6 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆66Updated 4 years ago