lukasturcani / vabene
Make valid molecular graphs!
☆22Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for vabene
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated 3 months ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Web cards/apps describing peptides☆23Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆18Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated 6 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆14Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- A molecular identifier and descriptor for all domains of chemistry.☆23Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆16Updated 2 years ago
- ☆15Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆11Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- Utilities for interacting with PubChem☆18Updated 9 years ago
- Python script to lookup pKa values☆23Updated last month
- SMARTS: 'regular expressions' for chemical structures☆18Updated 6 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- RCSB Python Database Utility Classes☆11Updated 3 weeks ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- a toolbox for the manipulation, modelling and analysis of molecular structures☆24Updated 3 weeks ago
- ☆14Updated 2 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆26Updated 4 years ago
- The OpenMM Cookbook and Tutorials☆39Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last week