lukasturcani / vabene
Make valid molecular graphs!
☆22Updated last year
Alternatives and similar repositories for vabene:
Users that are interested in vabene are comparing it to the libraries listed below
- Repository for Chemical Perception Sampling Tools☆19Updated 7 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 10 months ago
- ☆18Updated 2 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- ☆36Updated last year
- VMD Audio/Text control with natural language☆19Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated last week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last week
- RCSB Python Database Utility Classes☆11Updated this week
- Access to data for workshops and extended tests of MDAnalysis.☆15Updated 5 months ago
- ☆15Updated 2 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆16Updated 2 years ago
- ☆11Updated last year
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- An experimental package for deep learning for molecular docking☆20Updated 4 years ago
- Python script to lookup pKa values☆26Updated 5 months ago
- The OpenMM Cookbook and Tutorials☆41Updated last year
- A new python package to visualize molecules in dots hover☆12Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- ☆15Updated 5 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Template-directed automatic generation of transition state structures.☆9Updated 8 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago