asad / SMSDLinks
SMSD is a Java library for detecting Maximum Common Subgraphs (MCS) and substructures between small molecules.
☆46Updated 2 months ago
Alternatives and similar repositories for SMSD
Users that are interested in SMSD are comparing it to the libraries listed below
Sorting:
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Updated 2 months ago
- analyse PDB files, run molecular-dynamics & analyse trajectories☆62Updated 7 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Conda build recipe for the rdkit☆51Updated 3 years ago
- Web cards/apps describing peptides☆30Updated 2 years ago
- Materials from the 2016 RDKit UGM☆41Updated 8 years ago
- Structure-informed machine learning for kinase modeling☆58Updated this week
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 7 years ago
- ☆33Updated 11 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 7 months ago
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Updated 8 years ago
- Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G pr…☆43Updated last month
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- A web app to convert a PyMOL PSE file or PDB file to a easy to implement NGL.js view that can be implemented easily on any site☆12Updated 4 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- open toolbox for structural comparison☆13Updated 6 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆41Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- Dynamics PyMOL Plugin☆46Updated last year
- Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.☆30Updated 3 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 weeks ago
- Direct-to-SVG small molecule drawer.☆30Updated 9 months ago
- SMILES Depiction Generator☆60Updated 2 weeks ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆58Updated last week