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
Language:Python00
anmolecule
About Me
00
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.
Language:Python00
charmmrtftopsf
CHARMM PSF Generator from RTF
Language:Python00
Covid-19-Analysis-Page
Language:HTML00
DAMQT
Language:Fortran2 1 12
packmol
Packmol
Language:Fortran0 0 00
respwithlp
Language:Python0 0 00
Tutorial_ML
Machine Learning Tutorial
Language:Jupyter Notebook12
drude_electrostatic_dnn
Language:Python50

anmolecule's Repositories

anmolecule/DAMQT
Language:Fortran2 1 12
anmolecule/Tutorial_ML
Machine Learning Tutorial
Language:Jupyter Notebook12
anmolecule/2D_contour
Language:Python00
anmolecule/anmolecule
About Me
00
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.
Language:Python00
anmolecule/charmmrtftopsf
CHARMM PSF Generator from RTF
Language:Python00
anmolecule/Covid-19-Analysis-Page
Language:HTML00
anmolecule/packmol
Packmol
Language:Fortran0 0 00
anmolecule/respwithlp
Language:Python0 0 00
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.
Language:Jupyter Notebook0 0
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
Language:Jupyter Notebook0 0
anmolecule/mespimizer
Language:Fortran1 0
anmolecule/MoleculeX
Language:Python0 0
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.
Language:C++
anmolecule/openmm-forcefields
CHARMM and AMBER forcefields for OpenMM
Language:Rich Text Format
anmolecule/ParmEd
Parameter/topology editor and molecular simulator
Language:Python0 0
anmolecule/pdbParser
pdbParser for eBDIMS, these could be of use to others as a standalone too.
Language:Python
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
Language:C++
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
Language:Jupyter Notebook
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
Language:C++
anmolecule/TensorFlow-Examples
TensorFlow Tutorial and Examples for Beginners (support TF v1 & v2)