asad / SMSD
SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.
☆41Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for SMSD
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- CheTo - Chemical Topic Modeling☆32Updated 3 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 6 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆27Updated 4 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆35Updated 4 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆35Updated last week
- Conda build recipe for the rdkit☆51Updated 2 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆76Updated 2 years ago
- SMILES Depiction Generator☆55Updated last week
- Virtual screening and cheminformatics utilities☆14Updated 8 years ago
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- ☆16Updated 5 years ago
- analyse PDB files, run molecular-dynamics & analyse trajectories☆62Updated 6 years ago
- Open Source Protein REdesign for You v3☆47Updated this week
- Create molecular hashes☆27Updated 5 years ago
- Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)☆12Updated 7 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- ☆32Updated 3 years ago
- Dynamics PyMOL Plugin☆40Updated 7 months ago
- Python package to atom map, correct and suggest enzymatic reactions☆35Updated 7 months ago
- ☆27Updated 6 months ago
- Perception and labelling of stereogenic centres in chemical structures☆17Updated 9 months ago
- Python implementation of the FR3D software for searching and annotating RNA 3D structures☆15Updated this week
- Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G pr…☆34Updated this week
- Containerised components for cheminformatics and computational chemistry☆35Updated last year
- 3D diverse conformers generation using rdkit☆22Updated 2 years ago