chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
☆391Updated this week
Alternatives and similar repositories for ProLIF:
Users that are interested in ProLIF are comparing it to the libraries listed below
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆328Updated 6 months ago
- Interface for AutoDock, molecule parameterization☆230Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆188Updated 2 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆212Updated 2 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆285Updated last year
- ChEMBL database structure pipelines☆198Updated 6 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆280Updated 10 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
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆289Updated last week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆166Updated 3 months ago
- CReM: chemically reasonable mutations framework☆222Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆282Updated last week
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆245Updated this week
- Plausibility checks for generated molecule poses.☆263Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆179Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- PDBFixer fixes problems in PDB files☆522Updated this week
- Scoring of shape and ESP similarity with RDKit☆211Updated last year
- Protein-ligand structure prediction☆210Updated 7 months ago
- Interactive molecule viewer for 2D structures☆217Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- Cloud-based molecular simulations for everyone☆419Updated last week
- HTMD: Programming Environment for Molecular Discovery☆265Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated 7 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆501Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆176Updated 3 years ago
- Some useful RDKit functions☆155Updated 2 months ago
- ☆197Updated 6 months ago
- active learning for accelerated high-throughput virtual screening☆173Updated 8 months ago