johnmay / beam
SMILES Toolkit
☆24Updated 3 weeks ago
Alternatives and similar repositories for beam:
Users that are interested in beam are comparing it to the libraries listed below
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 3 years ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- ☆32Updated last week
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 months ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 2 months ago
- Containerised components for cheminformatics and computational chemistry☆36Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆77Updated 3 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- ☆53Updated 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
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- ☆85Updated 2 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- cime public repository☆33Updated 2 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- Molecular standardisation tool☆77Updated 4 years ago
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 5 months ago
- Visualize atom and non-atom attributions and SMILES strings☆46Updated last year