Pinned Repositories
-Internet-of-Things-with-Python-and-Raspberry-Pi
Internet of Things with Python and Raspberry Pi, published by Packt
15-minute-apps
15 minute (small) desktop apps built with PyQt
a_little_book_of_python_for_multivariate_analysis
A Little Book of Python for Multivariate Analysis
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
ACDB
aimnet
Atoms In Molecules Neural Network Potential
ani_ext
Python interface to new ANI models
forcebalance
Systematic force field optimization.
pysimm
python simulation interface for molecular modeling
plin1112's Repositories
plin1112/openmm-ani
plin1112/debyer
Debye's scattering equation & other analysis of atomistic models.
plin1112/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
plin1112/GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
plin1112/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
plin1112/normalization
RDF Dataset Normalization
plin1112/spc
Module for reading, exploring and converting *.spc spectroscopic binary data in Python.
plin1112/cheatsheets-ai
Essential Cheat Sheets for deep learning and machine learning researchers
plin1112/brukeropusreader
Python package for reading Bruker OPUS files.
plin1112/awesome-tensorflow
TensorFlow - A curated list of dedicated resources http://tensorflow.org
plin1112/PythonDataScienceHandbook
Python Data Science Handbook: full text in Jupyter Notebooks
plin1112/scientific-python-lectures
Lectures on scientific computing with python, as IPython notebooks.
plin1112/multipoles
A Python package for multipole expansions of electrostatic or gravitational potentials
plin1112/ChemoSpec
R functions for the chemometric analysis of spectra
plin1112/rdkit
The official sources for the RDKit library
plin1112/gdma
Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake
plin1112/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
plin1112/Structure_factor_FFT
This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can be computed (uses input force field charges) to evaluate sum rules
plin1112/cp2k
Quantum chemistry and solid state physics software package
plin1112/SpectralMachine
Machine learning software for rapid analysis of scientific spectra.
plin1112/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
plin1112/tensorflow
An Open Source Machine Learning Framework for Everyone
plin1112/PC-SAFT
Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms
plin1112/pyscf
Python module for quantum chemistry
plin1112/abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
plin1112/-Internet-of-Things-with-Python-and-Raspberry-Pi
Internet of Things with Python and Raspberry Pi, published by Packt
plin1112/QUBEKit
Development version of QuBeKit force field derivation software
plin1112/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
plin1112/Stock-Selection-a-Framework
This project demonstrates how to apply machine learning algorithms to distinguish "good" stocks from the "bad" stocks.
plin1112/MG811
CO2 sensor