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/QCPortal
A client interface to the QCArchive Project (read-only image of QCFractal)
plin1112/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
plin1112/tOpt
plin1112/tmm
transfer-matrix method for optics of thin and thick multilayer films
plin1112/mendeleev
This python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
plin1112/cddlib
plin1112/mpi4pyscf
MPI parallelization for PySCF
plin1112/EasyModbusTCP.PY
Modbus TCP, Modbus UDP and Modbus RTU client library for Python implementations
plin1112/pymodbus
A full modbus protocol written in python
plin1112/mosquitto
Eclipse Mosquitto - An open source MQTT broker
plin1112/lorawan-server
Compact server for private LoRaWAN networks
plin1112/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
plin1112/gnina
A deep learning framework for molecular docking
plin1112/aimnet
Atoms In Molecules Neural Network Potential
plin1112/NNP-MM
Scripts to interface TorchANI NNP with NAMD
plin1112/liGAN
Deep generative models for computational drug discovery
plin1112/oddt
Open Drug Discovery Toolkit
plin1112/TeachOpenCADD
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
plin1112/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
plin1112/pybel
A pure Python package for parsing, validating, compiling, and converting networks encoded in BEL
plin1112/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
plin1112/xtb
Semiempirical Extended Tight-Binding Program Package
plin1112/15-minute-apps
15 minute (small) desktop apps built with PyQt
plin1112/AUTOSURF-v1.3
AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
plin1112/ChemGAN-challenge
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
plin1112/modbus-tk
Create Modbus app easily with Python
plin1112/GraphDot
Primary repo at https://gitlab.com/yhtang/graphdot
plin1112/Ranger-Deep-Learning-Optimizer
Ranger - a synergistic optimizer using RAdam (Rectified Adam) and LookAhead in one codebase
plin1112/sGDML
Reference implementation of the Symmetric Gradient Domain Machine Learning model
plin1112/SchNOrb
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions