3D-e-Chem / sygma
A python library for prediction of drug metabolites
☆15Updated 7 years ago
Alternatives and similar repositories for sygma:
Users that are interested in sygma are comparing it to the libraries listed below
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆25Updated 3 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- ☆32Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆53Updated this week
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- 3D diverse conformers generation using rdkit☆24Updated 3 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆30Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆43Updated last month
- ☆10Updated 6 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆39Updated 8 months ago
- 2018 RDKit UGM☆14Updated 6 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆19Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆63Updated 9 months ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last week
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆20Updated 4 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago
- ☆16Updated 5 years ago
- ☆85Updated last month
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆73Updated last year