ipendlet Goto Github PK
Name: Ian M. Pendleton
Type: User
Company: Relay TX
Bio: Reaction Informatics, Chemical simulations, and Data Pipelines
Twitter: IanPendleton4
Location: Boston
Ian M. Pendleton's Projects
escalate_capture
Data capture and experimental interfacing software for chemistry (part 1 of 2)
escalate_report
Transform experimental data into ML ready datasets!
faerun-python
A python module for generating interactive views of chemical spaces.
homogeneousco_ml
ml_reactivity
mlscripts
Scripts used in publications. Associated datasets are stored with the relevant code.
molplotly
add-on to plotly which show molecule images on mouseover!
ord-data
Official data repository for the Open Reaction Database
ord-interface
Search/browse interface and APIs for the Open Reaction Database
ord-schema
Schema for the Open Reaction Database
programs
quick_ani
quick start example of using torchi ani and ase to optimize cyclohexane
rgroup-pie
PoC code to generate a structure depictions with partial pie charts centered on R group atoms
sterimol
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