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/ASMD
AntonSPerera/MDanalysis_Workshop
Workshop - Analysis of Molecular Dynamics Simulation Using Python
AntonSPerera/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
AntonSPerera/qsar-tools
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
AntonSPerera/Auto-GPT
An experimental open-source attempt to make GPT-4 fully autonomous.
AntonSPerera/AutoDock-GPU
AutoDock for GPUs and other accelerators
AntonSPerera/Automated_MD_analysis
AntonSPerera/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
AntonSPerera/awesome-compbio-chatgpt
An awesome repository of community-curated applications of ChatGPT and other LLMs im computational biology
AntonSPerera/awesome-python-chemistry
A curated list of Python packages related to chemistry
AntonSPerera/d3tales_fw
AntonSPerera/electrostatics.github.io
APBS & PDB2PQR - software for biomolecular electrostatics and solvation
AntonSPerera/exmol
Explainer for black box models that predict molecule properties
AntonSPerera/foyer
A package for atom-typing as well as applying and disseminating forcefields
AntonSPerera/freud
Powerful, efficient particle trajectory analysis in scientific Python.
AntonSPerera/Gaussian-Quick-Output
Quickly convert large batches of data from Gaussian log files into searchable, indexed datasets.
AntonSPerera/gmxtools
tools for GROMACS
AntonSPerera/GOPY
AntonSPerera/IR-Spectra
Code and examples to compute IR spectra from normal mode analysis
AntonSPerera/make-graphitics
AntonSPerera/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
AntonSPerera/MDplot
MDplot: Visualise Molecular Dynamics
AntonSPerera/mordred
a molecular descriptor calculator
AntonSPerera/PyL3dMD
PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
AntonSPerera/pyscreener
pythonic interface to virtual screening software
AntonSPerera/pytraj
Python interface of cpptraj
AntonSPerera/respyte
Implementation of open-source version of RESP method
AntonSPerera/solvation-analysis
A comprehensive suite of tools for analyzing liquid solvation structure.
AntonSPerera/topotools
VMD plugin for manipulating topology information
AntonSPerera/VFVS
VirtualFlow for Virtual Screening