anmolecule
What I cannot create, I do not understand! Disclaimer: I have not created this line...
University of MarylandBaltimore, MD, USA
Pinned Repositories
2D_contour
anmolecule
About Me
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.
charmmrtftopsf
CHARMM PSF Generator from RTF
Covid-19-Analysis-Page
DAMQT
packmol
Packmol
respwithlp
Tutorial_ML
Machine Learning Tutorial
drude_electrostatic_dnn
anmolecule's Repositories
anmolecule/DAMQT
anmolecule/Tutorial_ML
Machine Learning Tutorial
anmolecule/2D_contour
anmolecule/anmolecule
About Me
anmolecule/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.
anmolecule/charmmrtftopsf
CHARMM PSF Generator from RTF
anmolecule/Covid-19-Analysis-Page
anmolecule/packmol
Packmol
anmolecule/respwithlp
anmolecule/handson-ml2
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
anmolecule/handson-ml3
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
anmolecule/makeyourownneuralnetwork
Code for the Make Your Own Neural Network book
anmolecule/mespimizer
anmolecule/MoleculeX
anmolecule/normal-mode-displacer
Displace atomic coordinates along molecular normal modes.
anmolecule/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
anmolecule/openmm-forcefields
CHARMM and AMBER forcefields for OpenMM
anmolecule/ParmEd
Parameter/topology editor and molecular simulator
anmolecule/pdbParser
pdbParser for eBDIMS, these could be of use to others as a standalone too.
anmolecule/pdbParser-1
pdbParser for eBDIMS, these could be of use to others as a standalone too.
anmolecule/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
anmolecule/psi4numpy
Combining Psi4 and Numpy for education and development.
anmolecule/pyCHARMM-Workshop
This repository contains materials for the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24
anmolecule/python-machine-learning-book-2nd-edition
The "Python Machine Learning (2nd edition)" book code repository and info resource
anmolecule/python-machine-learning-book-3rd-edition
The "Python Machine Learning (3rd edition)" book code repository
anmolecule/rdkit
The official sources for the RDKit library
anmolecule/tensorflow
An Open Source Machine Learning Framework for Everyone
anmolecule/TensorFlow-Examples
TensorFlow Tutorial and Examples for Beginners (support TF v1 & v2)