chembl / chembl_webresource_client
Official Python client for accessing ChEMBL API
☆392Updated last month
Alternatives and similar repositories for chembl_webresource_client:
Users that are interested in chembl_webresource_client are comparing it to the libraries listed below
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆513Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated last week
- a molecular descriptor calculator☆387Updated last year
- A deep learning framework for molecular docking☆679Updated 3 weeks ago
- Tutorials to learn how to work with the RDKit☆282Updated 2 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆331Updated 6 months ago
- ChEMBL database structure pipelines☆198Updated 6 months ago
- ☆350Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆294Updated 2 weeks ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆438Updated 2 weeks ago
- PDBFixer fixes problems in PDB files☆527Updated 2 weeks ago
- Cloud-based molecular simulations for everyone☆425Updated this week
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆326Updated 3 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆266Updated last year
- A Python wrapper for PaDEL-Descriptor software☆193Updated last year
- Collected scripts for Pymol☆465Updated last month
- Benchmarks for generative chemistry☆436Updated last year
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆639Updated 9 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆247Updated 2 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆251Updated 4 months ago
- Molecular Processing Made Easy.☆484Updated 9 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆835Updated last week
- Interactive molecule viewer for 2D structures☆218Updated last year
- Open Drug Discovery Toolkit☆432Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated 2 years ago
- AutoDock Vina☆685Updated 2 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆230Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆287Updated last year
- Molecule Validation and Standardization☆170Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆301Updated last week