ChemoPy: freely available python package for computational biology and chemoinformatics.
☆13May 30, 2021Updated 4 years ago
Alternatives and similar repositories for Chemopy
Users that are interested in Chemopy are comparing it to the libraries listed below
Sorting:
- Target prediction☆13May 8, 2020Updated 5 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Another Molecular String Representation☆10Feb 14, 2026Updated 2 weeks ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆15Dec 20, 2022Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- Physico-chemical and biological property prediction for small molecules☆13May 3, 2022Updated 3 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆12May 22, 2013Updated 12 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- a deep learning framework for essential protein prediction☆13Mar 24, 2023Updated 2 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated last year
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆38May 30, 2023Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago