rdkit / rdkit-tutorials
Tutorials to learn how to work with the RDKit
☆284Updated 2 years ago
Alternatives and similar repositories for rdkit-tutorials:
Users that are interested in rdkit-tutorials are comparing it to the libraries listed below
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆293Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆408Updated this week
- ChEMBL database structure pipelines☆201Updated 8 months ago
- ☆351Updated last year
- CReM: chemically reasonable mutations framework☆231Updated last month
- Molecule Validation and Standardization☆170Updated 5 years ago
- Some useful RDKit functions☆169Updated last month
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆344Updated 7 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆188Updated last year
- OFFICIAL: AnteChamber PYthon Parser interfacE☆226Updated 3 months ago
- RDKit related blog posts, notebooks, and data.☆136Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆231Updated 3 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆522Updated 3 weeks ago
- Python wrapper for the IBM RXN for Chemistry API☆194Updated 11 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆339Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆289Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆175Updated 3 years ago
- the simple alchemistry library☆213Updated 4 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.☆254Updated last month
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆233Updated 2 years ago
- Explainer for black box models that predict molecule properties☆328Updated this week
- Cloud-based molecular simulations for everyone☆431Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆214Updated last month
- A Python wrapper for PaDEL-Descriptor software☆199Updated last week
- Interactive molecule viewer for 2D structures☆219Updated last year
- add-on to plotly which show molecule images on mouseover!☆254Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆471Updated last month
- a molecular descriptor calculator☆399Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆267Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆305Updated last month