Collections:
"Difficulty opening ..." Error Using Fastsearch Index
Why am I getting this "Difficulty opening ..." error using Fastsearch Index files?
✍: FYIcenter.com
When you are using a fastsearch index file as the input, you must keep the original molecule data files
in the original location, because the index file has references to the original data files.
If those original data files are removed or moved to another location, "babel" will give this "Difficulty opening ..." error.
The following command session shows what happens, if you renamed the original data file after the index file was generated.
fyicenter$ babel molecules.sdf -o fs molecules-index.fs This will prepare an index of molecules.sdf and may take some time... It contains 409 molecules It took 0 seconds 409 molecules converted 37 audit log messages fyicenter$ mv molecules.sdf molecules-bck.sdf fyicenter$ babel -i fs molecules-index.fs -o smiles -s 'c1ccccc1' -at 0.2 -aa ============================== *** Open Babel Error in ReadChemObject Difficulty opening molecules.sdf 0 molecules converted 1 errors 24 audit log messages
⇒ "babel -i fs ... -s SMILES" - Substructure Search with Index
⇐ "babel -i fs ... -s ... -at score_range" - Similarity Search
2020-08-25, 839🔥, 0💬
Popular Posts:
Molecule Summary: ID: FYI-1003327 Names: InChIKey: RDHDHTHMELCBMK-UHFFFAOYS A-NSMILES: N#Cc3cc(c2cnc...
What is ebi.ac.uk ChEMBL Compound Database? ebi.ac.uk ChEMBL Compound Database contains about 2,000,...
Molecule Summary: ID: FYI-1000994 SMILES: Received at FYIcenter.com on: 2021-09-13
What is molview.org? molview.org is a Website that offers MolView as an open source web application,...
Molecule Summary: ID: FYI-1002218 Names: InChIKey: MVAWJSIDNICKHF-UHFFFAOYS A-NSMILES: CC(=O)NCCc1c[...