nextmovesoftware / smilesreading
SMILES reading benchmark
☆16Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for smilesreading
- ☆13Updated 10 months ago
- Create molecular hashes☆27Updated 5 years ago
- A validating SMILES parser, with support for incomplete SMILES☆23Updated 2 years ago
- ☆50Updated 4 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆33Updated last month
- Materials from the 2023 RDKit UGM☆34Updated 9 months ago
- An open library to work with pharmacophores.☆37Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- Computational Chemistry Workflows☆52Updated 2 years ago
- ☆33Updated 8 months ago
- Open-source tool for synthons-based library design.☆69Updated last year
- RF-Score-VS binary☆30Updated 5 years ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- Thompson Sampling☆52Updated last month
- Machine learning accelerated docking screens☆26Updated 2 weeks ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆21Updated 6 years ago
- ☆32Updated 3 years ago
- ☆63Updated last week
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month
- ☆71Updated last year
- ☆57Updated 2 months ago
- ☆18Updated last year
- ☆44Updated 4 years ago
- ☆47Updated 4 months ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆26Updated 2 years ago
- rdkit scripts making life easier☆59Updated 2 weeks ago