pnnl / darkchem
☆32Updated 2 months ago
Alternatives and similar repositories for darkchem:
Users that are interested in darkchem are comparing it to the libraries listed below
- Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework empl…☆26Updated this week
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆59Updated last week
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆51Updated 8 months ago
- A python client for the ClassyFire API☆16Updated 4 years ago
- ☆22Updated last year
- ☆23Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 5 months ago
- ☆86Updated last year
- Direct-to-SVG small molecule drawer.☆24Updated this week
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated 4 months ago
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆13Updated 2 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 3 years ago
- ☆17Updated 9 months ago
- ☆19Updated 7 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆97Updated 4 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 3 weeks ago
- PyMOL Plugin for displaying polar contacts☆17Updated 5 years ago
- A tool to convert IUPAC representations of glycans into SMILES strings.☆12Updated this week
- ☆19Updated 4 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆24Updated 3 years ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆49Updated this week
- ☆32Updated 4 years ago
- cime public repository☆33Updated 2 years ago
- Python-based Informatics Kit for Analysing Chemical Units☆68Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago