Pinned Repositories
AMBER-FB15
AMBER-FB15 force field parameters, conversion scripts and validation
gb-fb15
For the MD simulation of liquid-crystalline DPPC bilayers.
IRMSD
Fast SSE2/SSE3-based code for structural RMSD computation
KDML
Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
msmaccelerator
msmexplorer
MSMExplorer is a visualization system for markov state models for protein folding networks
reaction_prediction_seq2seq
scissors
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space
tip3p-tip4p-fb
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
vs-utils
Virtual screening and cheminformatics utilities
pandegroup's Repositories
pandegroup/reaction_prediction_seq2seq
pandegroup/vs-utils
Virtual screening and cheminformatics utilities
pandegroup/IRMSD
Fast SSE2/SSE3-based code for structural RMSD computation
pandegroup/AMBER-FB15
AMBER-FB15 force field parameters, conversion scripts and validation
pandegroup/msmexplorer
MSMExplorer is a visualization system for markov state models for protein folding networks
pandegroup/KDML
Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
pandegroup/msmaccelerator
pandegroup/tip3p-tip4p-fb
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
pandegroup/gb-fb15
For the MD simulation of liquid-crystalline DPPC bilayers.
pandegroup/scissors
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space
pandegroup/DCGAN-tensorflow
A tensorflow implementation of "Deep Convolutional Generative Adversarial Networks"
pandegroup/deepchem_enf
Deep-learning models for Drug Discovery and Quantum Chemistry
pandegroup/msmbuilder.parallel_assign
Parallel Assignments for MSMBuilder
pandegroup/StackGAN
pandegroup/core17issues
pandegroup/keras
Theano-based Deep Learning library (convnets, recurrent neural networks, and more).
pandegroup/msmbuilder
Statistical models for biomolecular dynamics
pandegroup/nmp_qc
Neural Message Passing for Computer Vision
pandegroup/pylearn2
A Machine Learning library based on Theano
pandegroup/voxel-dcgan
A deep generative model of 3D volumetric shapes