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/DeepPCSite
A protein functional site predictor using point-cloud networks.
LaYeqa/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
LaYeqa/aws-starter-react-for-github-actions
A template to create a React app and deploy it with the AWS CloudFormation Action for GitHub Actions on the AWS cloud
LaYeqa/BarMap
A pipeline for simulation of RNA folding on dynamic landscapes
LaYeqa/cddd
Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
LaYeqa/chemper
Repository for Chemical Perception Sampling Tools
LaYeqa/coddiwomple
Sequential Monte Carlo (SMC) for molecular mechanics
LaYeqa/DeepExplain
A unified framework of perturbation and gradient-based attribution methods for Deep Neural Networks interpretability. DeepExplain also includes support for Shapley Values sampling. (ICLR 2018)
LaYeqa/gimlet
Graph Inference on MoLEcular Topology
LaYeqa/GLN
Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
LaYeqa/levulinic-nanoreactor-qc
Data repository for: Application of the Ab Initio Nanoreactor to the Development of a New Peroxide-Driven Ketone Oxidation Reaction
LaYeqa/MAT
The official implementation of the Molecule Attention Transformer.
LaYeqa/node-nextflow
A simple control-flow library for Node.js targetted towards CoffeeScript developers.
LaYeqa/OPERA
Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
LaYeqa/plantgl
An open-source graphic toolkit for the creation, simulation and analysis of 3D virtual plants.
LaYeqa/ProtoMS
ProtoMS is a program to setup, run and analyse Monte Carlo simulations of organic and biomolecular systems.
LaYeqa/protons
OpenMM testbed for constant-pH methodologies.
LaYeqa/pyeasyga
A simple and easy-to-use implementation of a Genetic Algorithm library in Python
LaYeqa/qsar-tools
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
LaYeqa/quanformer
quanformer: quantum mechanical analysis of molecular conformers
LaYeqa/rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
LaYeqa/reaction_prediction_seq2seq
LaYeqa/resppol
LaYeqa/RetroCHEM
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
LaYeqa/riboswitch_design
LaYeqa/sample-namespace-packages
Tests against namespace packages
LaYeqa/SCROP
LaYeqa/smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
LaYeqa/vabene
A Python library for automatically making valid molecular graphs.
LaYeqa/yank-examples
Examples for use of YANK - getyank.org