mordred-descriptor / mordredLinks
a molecular descriptor calculator
☆410Updated last year
Alternatives and similar repositories for mordred
Users that are interested in mordred are comparing it to the libraries listed below
Sorting:
- A Python wrapper for PaDEL-Descriptor software☆206Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- Tutorials to learn how to work with the RDKit☆287Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆259Updated 7 months ago
- ☆355Updated 3 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆301Updated last year
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- Some useful RDKit functions☆185Updated this week
- ChEMBL database structure pipelines☆207Updated 9 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Software package for computer aided synthesis planning☆229Updated last year
- Converts an xyz file to an RDKit mol object☆272Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- HTMD: Programming Environment for Molecular Discovery☆267Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆344Updated this week
- Interactive molecule viewer for 2D structures☆219Updated last year
- Explainer for black box models that predict molecule properties☆333Updated last month
- Molecule Validation and Standardization☆172Updated 5 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆548Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆306Updated last month
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆321Updated 4 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆356Updated 9 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆229Updated last week
- Benchmarks for generative chemistry☆458Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 3 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Official Python client for accessing ChEMBL API☆405Updated 4 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆500Updated last week
- Molecular Processing Made Easy.☆497Updated last year
- active learning for accelerated high-throughput virtual screening☆184Updated last year