rdkit / rdkit-tutorials
Tutorials to learn how to work with the RDKit
☆280Updated last year
Alternatives and similar repositories for rdkit-tutorials:
Users that are interested in rdkit-tutorials are comparing it to the libraries listed below
- RDKit related blog posts, notebooks, and data.☆126Updated this week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆277Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆386Updated 2 weeks ago
- Molecule Validation and Standardization☆167Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated last month
- ChEMBL database structure pipelines☆197Updated 5 months ago
- Some useful RDKit functions☆154Updated last month
- A Python wrapper for PaDEL-Descriptor software☆191Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- CReM: chemically reasonable mutations framework☆216Updated 2 months ago
- ☆346Updated last year
- a molecular descriptor calculator☆385Updated 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
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆274Updated last week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆492Updated 3 weeks 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
- Descriptor computation(chemistry) and (optional) storage for machine learning☆244Updated 3 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆412Updated last week
- ☆159Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆298Updated 5 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.☆239Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆210Updated 3 weeks ago
- Interface for AutoDock, molecule parameterization☆223Updated 3 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆227Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆175Updated 3 years ago
- Software package for computer aided synthesis planning☆220Updated last year
- HTMD: Programming Environment for Molecular Discovery☆265Updated last month
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆321Updated 5 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆263Updated last year