Pinned Repositories
AmberUtils
Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
AromTool
Aromatic stacking
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
chemprop
Message Passing Neural Networks for Molecule Property Prediction
conditional-molecular-design-ssvae
covid19_critically_ill
crem
CReM: chemically reasonable mutations framework
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
rct20140922's Repositories
rct20140922/AmberUtils
Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
rct20140922/AromTool
Aromatic stacking
rct20140922/BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
rct20140922/chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
rct20140922/chemprop
Message Passing Neural Networks for Molecule Property Prediction
rct20140922/covid19_critically_ill
rct20140922/crem
CReM: chemically reasonable mutations framework
rct20140922/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
rct20140922/drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
rct20140922/planets
rct20140922/EGFR-Structure-Function-Nature-Manuscript
rct20140922/Evolution
Code accompanying The Evolutionary history of 2,658 cancers
rct20140922/fpocket
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
rct20140922/guacamol
Benchmarks for generative chemistry
rct20140922/HAMFA
Hypoxia associated molecular feature analysis
rct20140922/hgraph2graph
Hierarchical Generation of Molecular Graphs using Structural Motifs
rct20140922/icml18-jtnn
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
rct20140922/Insane
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
rct20140922/LongRead_tutorials
Workflows and tutorials for LongRead analysis with specific focus on Oxford Nanopore data
rct20140922/machine-learning-mindmap
A mindmap summarising Machine Learning concepts, from Data Analysis to Deep Learning.
rct20140922/machine-learning-roadmap
A roadmap connecting many of the most important concepts in machine learning, how to learn them and what tools to use to perform them.
rct20140922/moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
rct20140922/oddt
Open Drug Discovery Toolkit
rct20140922/RED-function-alchem
rct20140922/REINVENT
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
rct20140922/Reinvent-1
rct20140922/stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
rct20140922/VFLP
VirtualFlow for Ligand Preparation
rct20140922/VFTools
rct20140922/VFVS
VirtualFlow for Virtual Screening