xiaoruidong Goto Github PK
Name: Xiaorui Dong
Type: User
Company: MIT
Bio: A Ph.D. candidate in Green Group at MIT focus on cheminformatics / quantum chemistry / machine learning / scientific modeling
Location: Cambridge, MA
Xiaorui Dong's Projects
acs
Automated Conformer Search for Multi-structural Thermo-Kinetic Calculations
ai-science-training-series
Argonne AI Science Training
arc
ARC - Automatic Rate Calculator
ccg
A framework to Comprehesive Conformer Generator (CCG)
chemprop
Message Passing Neural Networks for Molecule Property Prediction
conformer_generation
A module with expertise in molecular and transition state conformer generation
custom-hotword-for-aiy-voicekit
Snowboy API for AIY Voice Kit
easy_rmg_model
Contains some of the scripts and APIs to easily build a model by RMG
geomol
learngit
mess_tutorial
molssi_workshop
oareactdiff
An object-aware diffusion model for generating chemical reactions
precomplex_generator
The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.
pychemkin
rdmc
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
reactionmechanismsimulator.jl
The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
rmg-database
The database of chemical parameters used with Reaction Mechanism Generator
rmg-py
Python version of the amazing Reaction Mechanism Generator (RMG).
rmg-tools
A toolbox providing several handy functions to facilitate RMG and ARC related jobs
rmg-website
A Django-powered website for Reaction Mechanism Generator (RMG)
rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
rxntp
RXNTP is a lightweight package for analyzing chemical reaction templates written in Python.
scienceplots
Matplotlib styles for scientific plotting
scrapy
To learn some basic method of scrapy.
tdd_learn
torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
xyz2mol
Converts an xyz file to an RDKit mol object
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