Goodman-lab / DP5Links
Python workflow for DP5 and DP4 analysis of organic molecules
☆192Updated last year
Alternatives and similar repositories for DP5
Users that are interested in DP5 are comparing it to the libraries listed below
Sorting:
- tools for GROMACS☆126Updated 3 months ago
- Interactive data analysis and visualisation with chemical intelligence☆130Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆238Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆195Updated 2 years ago
- Software package for computer aided synthesis planning☆239Updated last year
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆83Updated 2 weeks ago
- Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.☆43Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆222Updated last month
- binding free energy estimator 2☆132Updated last month
- Molecule Validation and Standardization☆175Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆228Updated 2 months ago
- A Python wrapper for PaDEL-Descriptor software☆218Updated 6 months ago
- ☆122Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆181Updated 5 months ago
- the simple alchemistry library☆221Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆160Updated 2 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆256Updated 5 months ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆119Updated last year
- Some useful RDKit functions☆207Updated last week
- ChEMBL database structure pipelines☆227Updated 2 months ago
- Predicting reaction performance using machine learning☆58Updated 5 years ago
- A Python package for calculating molecular features☆185Updated 2 weeks ago
- LiveCoMS GROMACS Tutorials Paper☆131Updated 6 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆132Updated last year
- Resources, Code, and Other things I use to teach Cheminformatics.☆171Updated 11 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆110Updated 4 months ago
- RDKit related blog posts, notebooks, and data.☆147Updated last week
- A python package for chemical space visualization.☆149Updated 10 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆199Updated 9 months ago