Pinned Repositories
Aaron
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
AaronTools
Perl tools for automating routine tasks encountered when running quantum chemistry computations.
Aaron
AARON 1.0, An Automated Reaction Optimizer for New catalysts
cascade
chemprop-atom-bond
Message Passing Neural Networks for Atomic/Bond Property Prediction
GoodVibes
Calculate corrections to thermochemical data from Gaussian output files
high-throughput-QM
high-throughput QM calculations that interact with a SQL database
QM_descriptors_calculation
qmdesc
A graph neural network based QM descriptor predictor
reactivity_predictions_substitution
Platforms to predict reactivity for substitution reactions.
yanfeiguan's Repositories
yanfeiguan/chemprop-atom-bond
Message Passing Neural Networks for Atomic/Bond Property Prediction
yanfeiguan/reactivity_predictions_substitution
Platforms to predict reactivity for substitution reactions.
yanfeiguan/QM_descriptors_calculation
yanfeiguan/qmdesc
A graph neural network based QM descriptor predictor
yanfeiguan/high-throughput-QM
high-throughput QM calculations that interact with a SQL database
yanfeiguan/cascade
yanfeiguan/Aaron
AARON 1.0, An Automated Reaction Optimizer for New catalysts
yanfeiguan/GoodVibes
Calculate corrections to thermochemical data from Gaussian output files
yanfeiguan/NMR_chemical_shift_predictions
yanfeiguan/rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
yanfeiguan/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping
yanfeiguan/webapp_NMR
A django framework for a webapp that predict NMR in real time using neural network