Pinned Repositories
ASMD
atom
:atom: The hackable text editor
Auto-GPT
An experimental open-source attempt to make GPT-4 fully autonomous.
AutoDock-GPU
AutoDock for GPUs and other accelerators
Automated_MD_analysis
GROMACS
gromacs git repository
MDanalysis_Workshop
Workshop - Analysis of Molecular Dynamics Simulation Using Python
mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
qsar-tools
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
AntonSPerera's Repositories
AntonSPerera/GROMACS
gromacs git repository
AntonSPerera/mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
AntonSPerera/atom
:atom: The hackable text editor
AntonSPerera/Avogadro-Packmol-Extension
An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.
AntonSPerera/avogadro-squared
Avogadro superbuild project, builds Avogadro dependencies and then Avogadro itself
AntonSPerera/CheTo
CheTo - Chemical Topic Modeling
AntonSPerera/MDAPackmol
MDAnalysis wrapper around Packmol
AntonSPerera/mordred-web
mordred web interface
AntonSPerera/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
AntonSPerera/parse-Gaussian
Scripts for parsing a Gaussian output file
AntonSPerera/QSAR
AntonSPerera/QSPR-Tools
This is some bash script that can analyse Gaussian output files.
AntonSPerera/RESP2
AntonSPerera/SMILES-enumeration
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
AntonSPerera/Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
AntonSPerera/Tachyon
Tachyon library, written by John Stone
AntonSPerera/tools-for-g16.bash
A collection of tools for the help with Gaussian 16.