SiMolecule / centres
Perception and labelling of stereogenic centres in chemical structures
☆18Updated last year
Alternatives and similar repositories for centres:
Users that are interested in centres are comparing it to the libraries listed below
- ☆16Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆39Updated 9 months ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Updated 8 months ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- A lightweight generic cheminformatics toolkit☆19Updated 9 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- open toolbox for structural comparison☆13Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 weeks ago
- Applications using AMBIT and examples how to call AMBIT modules☆16Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Membrane protein builder and parameterizer☆18Updated 7 months ago
- ☆16Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.☆44Updated 9 months ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- PCA and normal mode analysis of proteins☆17Updated 11 months ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆17Updated 9 years ago