ifyoungnet / Chemopy
ChemoPy: freely available python package for computational biology and chemoinformatics.
☆11Updated 3 years ago
Alternatives and similar repositories for Chemopy:
Users that are interested in Chemopy are comparing it to the libraries listed below
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- ☆12Updated 5 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ☆12Updated 3 years ago
- Toolkit for synthesis planning☆15Updated last week
- ☆17Updated 4 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆18Updated 2 weeks ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆21Updated 6 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆11Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 3 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Another Molecular String Representation☆10Updated this week
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last week
- ☆13Updated last year
- ☆26Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- ☆12Updated 6 years ago
- Twitter retrosynthesis bot☆12Updated 2 years ago
- ☆18Updated 5 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- ☆9Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- A generative model for molecular generation via multi-step chemical reactions☆12Updated 9 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆14Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year