mordred-descriptor / mordredLinks
a molecular descriptor calculator
☆449Updated 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☆219Updated 7 months ago
- Tutorials to learn how to work with the RDKit☆302Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆455Updated this week
- ☆363Updated 6 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆269Updated last year
- Official Python client for accessing ChEMBL API☆427Updated 10 months ago
- ChEMBL database structure pipelines☆228Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆259Updated 6 months ago
- Molecular Processing Made Easy.☆519Updated last year
- CReM: chemically reasonable mutations framework☆253Updated last month
- Explainer for black box models that predict molecule properties☆343Updated 6 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆617Updated last week
- Software package for computer aided synthesis planning☆243Updated 2 years ago
- Benchmarks for generative chemistry☆488Updated last year
- Some useful RDKit functions☆212Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆324Updated last year
- PDBFixer fixes problems in PDB files☆603Updated last month
- Molecule Validation and Standardization☆176Updated 5 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆341Updated 4 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 3 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆419Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆539Updated 2 years ago
- add-on to plotly which show molecule images on mouseover!☆258Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆809Updated 6 months ago
- Python wrapper for the IBM RXN for Chemistry API☆228Updated this week
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆335Updated 2 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆615Updated last month
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆931Updated last week