pnnl / darkchem
☆32Updated 3 months ago
Alternatives and similar repositories for darkchem:
Users that are interested in darkchem are comparing it to the libraries listed below
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆29Updated this week
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 7 months ago
- ☆21Updated 6 months ago
- A python client for the ClassyFire API☆16Updated 4 years ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- ☆85Updated last month
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆60Updated 3 weeks ago
- ☆24Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆65Updated 5 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last month
- ☆15Updated last month
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆53Updated 9 months ago
- ☆32Updated 4 years ago
- Direct-to-SVG small molecule drawer.☆24Updated last month
- ☆22Updated this week
- Bioinformatics and Cheminformatics protocols for peptide analysis☆41Updated 2 years ago
- ☆23Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- A Consensus Docking Plugin for PyMOL☆69Updated 9 months ago
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆18Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆57Updated 2 weeks ago
- MD pharmacophores and virtual screening☆33Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated last year
- ☆24Updated last year