Pinned Repositories
aimg
An image to ANSI color coded text converter
aizynthfinder
A tool for retrosynthetic planning
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
alchemical-setup
amberMDgui
a simple graphical user interface for controlling Amber GPU accelerated molecular dynamics (i.e. pmemd.cuda)
apbs
Software for biomolecular electrostatics and solvation calculations
apbs-aws
APBS in an AWS environment
apbs-rest
Web server and RESTful backend services for APBS and PDB2PQR
DeepPCSite
A protein functional site predictor using point-cloud networks.
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
LaYeqa's Repositories
LaYeqa/AutomatedSeriesClassification
LaYeqa/bayesian_retro
A bayesian retrosynthesis algorithm
LaYeqa/benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
LaYeqa/cadnano2
PyQt5 port of cadnano2
LaYeqa/chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
LaYeqa/chem_streamlit
LaYeqa/cmiles
Generate canonical molecule identifiers for quantum chemistry database
LaYeqa/common-dockerfiles
Docker images used for the Amber project
LaYeqa/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
LaYeqa/electrostatics.github.io
APBS & PDB2PQR - software for biomolecular electrostatics and solvation
LaYeqa/eslint-config-standard
ESLint Config for JavaScript Standard Style
LaYeqa/fetch_compounds
Avoid PubChemPy TimeoutError due to PUG data limits
LaYeqa/grand
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
LaYeqa/guacamol
Benchmarks for generative chemistry
LaYeqa/moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
LaYeqa/openmm-setup
An application for configuring and running simulations with OpenMM
LaYeqa/pdbfixer
PDBFixer fixes problems in PDB files
LaYeqa/Plateo
🤖 Python biolab automation library: parsers, reports generators, picklists simulators, and more
LaYeqa/pmda
Parallel algorithms for MDAnalysis
LaYeqa/Pymol-script-repo
Collected scripts for Pymol
LaYeqa/rd_filters
A script to run structural alerts using the RDKit and ChEMBL
LaYeqa/rdkit-scripts
A collection of cheminformatics scripts that use rdkit
LaYeqa/retrosynthesis_planner
Retrosynthesis planner
LaYeqa/RLDOCK
LaYeqa/scFv-model
Affinity maturation of antibody variable fragments
LaYeqa/Self-Corrected-Retrosynthetic-Reaction-Predictor
A Robust Self-Corrected Retrosynthetic Reaction Predictor using Neural Transformer Models
LaYeqa/shape-it
Updated version of Silicos-it's shape-based alignment tool
LaYeqa/soilphysics
Basic and model-based soil physical analyses
LaYeqa/UGM_2020
Materials from the (virtual) 2020 RDKit UGM
LaYeqa/wetlab-protocols
A collection of protocols, primarily for automated protein expression and mutagenesis