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
- Structure-informed machine learning for kinase modeling☆59Updated this week
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated last week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Updated 3 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Updated 4 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 8 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- ☆101Updated 11 months ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 3 months ago
- ☆26Updated 9 months ago
- Materials from the 2016 RDKit UGM☆41Updated 9 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- ☆19Updated last year
- VirtualFlow for Ligand Preparation☆61Updated 5 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last month
- The MinHashed Atom Pair fingerprint of radius 2☆119Updated 2 years ago
- Kinase-focused fragment library☆67Updated this week