mordred-descriptor / mordredLinks
a molecular descriptor calculator
☆451Updated 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☆223Updated 8 months ago
- Tutorials to learn how to work with the RDKit☆303Updated 2 years ago
- ☆366Updated 7 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆244Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆463Updated this week
- Official Python client for accessing ChEMBL API☆428Updated 11 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆273Updated last year
- ChEMBL database structure pipelines☆229Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆267Updated 7 months ago
- Benchmarks for generative chemistry☆492Updated last year
- CReM: chemically reasonable mutations framework☆258Updated 3 weeks ago
- Some useful RDKit functions☆213Updated this week
- Molecule Validation and Standardization☆179Updated 5 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆329Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆657Updated last month
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆819Updated 7 months ago
- Molecular Processing Made Easy.☆524Updated last year
- Explainer for black box models that predict molecule properties☆343Updated 8 months ago
- Software package for computer aided synthesis planning☆245Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆189Updated 3 years ago
- Python wrapper for the IBM RXN for Chemistry API☆233Updated last month
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆284Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆348Updated 5 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆425Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆343Updated last week
- HTMD: Programming Environment for Molecular Discovery☆272Updated last month
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- ☆405Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆198Updated last year