pnnl / darkchemLinks
☆33Updated last year
Alternatives and similar repositories for darkchem
Users that are interested in darkchem are comparing it to the libraries listed below
Sorting:
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆71Updated last week
- ☆20Updated last week
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆47Updated 3 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆72Updated last year
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- ☆22Updated 4 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆86Updated 3 months ago
- An open-source library for the analysis of protein interactions.☆33Updated 4 years ago
- ☆27Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆60Updated this week
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆47Updated last week
- MOlecule fRagmenTAtion fRamework☆27Updated last week
- Bioinformatics and Cheminformatics protocols for peptide analysis☆45Updated 3 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 4 years ago
- Contact map analysis for biomolecules; based on MDTraj☆48Updated 2 weeks ago
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆79Updated 10 months ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- ☆52Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- ☆32Updated 9 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆32Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated 3 years ago