rdkit / rdkit-tutorials
Tutorials to learn how to work with the RDKit
☆265Updated last year
Related projects ⓘ
Alternatives and complementary repositories for rdkit-tutorials
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆365Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆372Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆214Updated last week
- CReM: chemically reasonable mutations framework☆209Updated 6 months ago
- ChEMBL database structure pipelines☆193Updated 2 months ago
- A Python wrapper for PaDEL-Descriptor software☆184Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆264Updated 9 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆233Updated 3 weeks ago
- RDKit related blog posts, notebooks, and data.☆121Updated 3 weeks ago
- ☆339Updated last year
- Molecule Validation and Standardization☆159Updated 4 years ago
- Python wrapper for the IBM RXN for Chemistry API☆175Updated 6 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆464Updated 3 months ago
- Some useful RDKit functions☆139Updated this week
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆229Updated 2 weeks ago
- Software package for computer aided synthesis planning☆213Updated 11 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆143Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆158Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆163Updated 5 months ago
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆164Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆299Updated 2 months ago
- ☆179Updated 2 months ago
- Interface for AutoDock, molecule parameterization☆204Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆259Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆181Updated last week
- Plausibility checks for generated molecule poses.☆224Updated 3 months ago
- Cloud-based molecular simulations for everyone☆393Updated 3 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆222Updated last year