Lipid Librarian

Build and Installation Instructions

Python Virtual Environment

make install install_optional

Docker Container (Docker < 25.0.0)

docker build -t lipidlibrarian -f Containerfile .

Docker Container (Docker >= 25.0.0)

docker buildx -t lipidlibrarian -f Containerfile .

OCI Container for Docker/Podman/Kubernetes

buildah build -t lipidlibrarian -f Containerfile .

Run Lipid Librarian

CLI

In case you installed Lipid Librarian into a 'venv' virtual environment, make sure you activate it before with source venv/bin/activate.

lipidlibrarian "PC(18:1_20:0)" "410.243;0.01" "PC(56:8)"
lipidlibrarian path/to/file
cat path/to/file | lipidlibrarian

Docker

docker run lipidlibrarian "PC(18:1_20:0)" "410.243;0.01" "PC(56:8)"

Podman

podman run lipidlibrarian "PC(18:1_20:0)" "410.243;0.01" "PC(56:8)"

Import Python Package

from lipidlibrarian.LipidQuery import *

query1 = LipidQuery("PC(18:1_20:0)").query()
query2 = LipidQuery("410.243;0.01").query()
query3 = LipidQuery("PC(56:8)").query()

for lipid in query1:
    print(repr(lipid))

for lipid in query2:
    print(format(lipid, 'json'))

for lipid in query3:
    print(format(lipid, 'html'))