mcs07 / PubChemPy
Python wrapper for the PubChem PUG REST API.
β424Updated last year
Alternatives and similar repositories for PubChemPy:
Users that are interested in PubChemPy are comparing it to the libraries listed below
- Tutorials to learn how to work with the RDKitβ284Updated 2 years ago
- a molecular descriptor calculatorβ395Updated last year
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to π Adasme β¦β519Updated this week
- Interactive molecule viewer for 2D structuresβ218Updated last year
- A Python wrapper for PaDEL-Descriptor softwareβ194Updated last year
- Official Python client for accessing ChEMBL APIβ397Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and moreβ400Updated this week
- Molecule Validation and Standardizationβ170Updated 4 years ago
- A Python Package for Protein Dynamics Analysisβ468Updated 3 weeks ago
- Molecular Processing Made Easy.β487Updated 10 months ago
- add-on to plotly which show molecule images on mouseover!β252Updated last year
- Automatically extract chemical information from scientific documentsβ322Updated last year
- ChEMBL database structure pipelinesβ200Updated 7 months ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)β125Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructuresβ264Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.β291Updated last year
- Open Drug Discovery Toolkitβ434Updated 2 years ago
- Official data repository for the Open Reaction Databaseβ265Updated 2 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scienβ¦β337Updated 7 months ago
- Python interface of cpptrajβ176Updated 2 months ago
- Python wrapper for the IBM RXN for Chemistry APIβ192Updated 10 months ago
- RDKit related blog posts, notebooks, and data.β134Updated 3 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and dataβ847Updated 3 weeks ago
- Cloud-based molecular simulations for everyoneβ429Updated last week
- PDBFixer fixes problems in PDB filesβ534Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netwβ¦β179Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting fβ¦β266Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.β228Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avaiβ¦β338Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation β¦β257Updated 4 months ago