LaYeqa's repositories
standard
🌟 JavaScript Style Guide, with linter & automatic code fixer
forcebalance
Systematic force field optimization.
rna-tools
🔧rna-tools: a toolbox to analyze sequences, structures and simulations of RNA (and more) docs @ http://rna-tools.rtfd.io
dotfiles
:wrench: .files, including ~/.macos — sensible hacker defaults for macOS
wowchemy-hugo-modules
🔥 The website builder for Hugo. No code, build with widgets! 创建在线课程，学术简历或初创网站。
neutromeratio
Tautomer ratios in solution
openpathsampling
An open source Python framework for transition interface and path sampling calculations.
apbs-rest
Web server and RESTful backend services for APBS and PDB2PQR
gnina
A deep learning framework for molecular docking
exiv2
Image metadata library and tools
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Fragmenstein
Scaffold hopping between bound compounds by stitching them together like a reanimated corpse.
perses
Experiments with expanded ensembles to explore chemical space
autoprotocol-python
Python library for generating Autoprotocol
T3
The Tandem Tool (T3) for automated kinetic model generation and refinement
pybel
🌶️ An ecosystem in Python for working with the Biological Expression Language (BEL)
nextflow
A DSL for data-driven computational pipelines
stk-vis
A cross-platform application for visualization of molecular databases.
RNArtist
RNArtist allows you to design and paint your RNA 2D structures interactively. Coupled with the 3D viewer UCSF Chimera, use your 2D as a map to explore RNA 3D architectures.
haplotype-map
A library for visualizing haplotype data in the form a colored matrix.
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
bespoke-fit
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
article_templates
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
openff-forcefields
Force fields produced by the Open Force Field Initiative
pdbe-molstar
Molstar PDBe implementation
OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
pdb-redo
PDB_REDO
pdb-topology-viewer
PDB Topology Viewer
PRKG2_analysis
In silico analysis of the cGMP-dependent protein kinase 2 (PRKG2 encoded)
AutoTST
AutoTST: A framework to perform automated transition state theory calculations