johnmay / beam
SMILES Toolkit
☆24Updated last month
Related projects ⓘ
Alternatives and complementary repositories for beam
- ☆32Updated 3 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆76Updated 2 years ago
- cime public repository☆33Updated last year
- Massively multitask stacked model for predicting activity of thousands of biological assays☆32Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- RDKit Tools for the IPython Notebook☆45Updated 6 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Create molecular hashes☆27Updated 5 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Containerised components for cheminformatics and computational chemistry☆35Updated last year
- Open-source tool for synthons-based library design.☆69Updated last year
- ☆37Updated 3 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 10 months ago
- ☆53Updated 4 years ago
- A validating SMILES parser, with support for incomplete SMILES☆23Updated 2 years ago
- ☆44Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40Updated 4 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆56Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆29Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆84Updated last month
- A Fast Chemical Graph Generator☆74Updated last year
- 3D diverse conformers generation using rdkit☆22Updated 2 years ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆30Updated this week
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆22Updated 6 years ago
- ☆16Updated 5 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆16Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year