lukasturcani / vabeneLinks
Make valid molecular graphs!
☆23Updated last year
Alternatives and similar repositories for vabene
Users that are interested in vabene are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆20Updated 2 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Graph neural network for predicting NMR chemical shifts☆53Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆16Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Calculating paramagnetic NMR effects in proteins☆10Updated 3 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 4 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Computational Chemistry☆24Updated 3 months ago
- ☆38Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last week
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- ☆16Updated last year
- Python script to lookup pKa values☆26Updated last month
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Updated 6 years ago
- molecule design for fluorescence☆12Updated 3 years ago