Skip to content

Instantly share code, notes, and snippets.

@aschreyer

aschreyer/credo-rdkit.py

Created June 1, 2011 16:07
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save aschreyer/1002647 to your computer and use it in GitHub Desktop.
Save aschreyer/1002647 to your computer and use it in GitHub Desktop.
Download ZIP
RDKit integration in CREDO
Raw
credo-rdkit.py
from credo.credoscript import *
ca = ChemCompAdaptor()
# GET IMATINIB
sti = ca.fetch_by_het_id('STI')
# GET ALL SIMILAR CHEMICAL COMPONENTS USING CIRCULAR FINGERPRINTS
ca.fetch_all_by_sim(sti.ism, fp='circular')
[(<ChemComp('STI')>, 1.0),
(<ChemComp('MPZ')>, 0.811594202898551),
(<ChemComp('PRC')>, 0.69117647058823495),
(<ChemComp('G6G')>, 0.61904761904761896),
(<ChemComp('406')>, 0.52688172043010795),
(<ChemComp('NIL')>, 0.50561797752809001)]
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment