cheminformatics-bq

Note: This is not an official Google product.

To install the cheminformatics package, open a cloud shell in the context of a project.

Enable the following APIs

Installing the package requires the following permissions:

As a user with above permissions, run install_cheminformatics.sh

This will:

create a new dataset named "cheminformatics"
create a connection
create the cloud functions (that wrap RDKit and Biopython)
assign IAM permissions for the connection service account to invoke each cloud function
assign IAM permissions for the connection service account to the underlying cloud run service (Cloud Functions Gen2)
create the BQ functions

Using the package requires the following permissions:

Name		Name	Last commit message	Last commit date
Latest commit History 52 Commits
biopython		biopython
rdkit		rdkit
.DS_Store		.DS_Store
.gcloudignore		.gcloudignore
Fingerprint_screenout_with_words.ipynb		Fingerprint_screenout_with_words.ipynb
README.md		README.md
Tutorial.ipynb		Tutorial.ipynb
Walk-through.ipynb		Walk-through.ipynb
install_cheminformatics.sh		install_cheminformatics.sh

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