johnmay / beam
SMILES Toolkit
☆24Updated 2 months ago
Alternatives and similar repositories for beam:
Users that are interested in beam are comparing it to the libraries listed below
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated last month
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆75Updated 3 years ago
- ☆32Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated this week
- pythonic interface to virtual screening software☆86Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆57Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆74Updated last month
- ☆85Updated last month
- Containerised components for cheminformatics and computational chemistry☆36Updated last year
- Python-based Informatics Kit for Analysing Chemical Units☆70Updated 9 months ago
- rdkit scripts making life easier☆67Updated 2 months ago
- ☆16Updated 5 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 4 years ago
- Simple package for fast molecular similarity searches☆126Updated 2 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Materials from the 2016 RDKit UGM☆39Updated 8 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆63Updated 9 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆54Updated last month
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 3 years ago
- ☆53Updated 5 years ago
- A Python library for structural cheminformatics☆95Updated 2 weeks ago
- 3D diverse conformers generation using rdkit☆24Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Kinase-focused fragment library☆64Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- Molecular standardisation tool☆77Updated 4 years ago
- Open source Java-based chemistry library☆95Updated this week
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year