Re: [Open Babel] Chembl fs file

2012-03-05 Thread Andrew Dalke
On Mar 5, 2012, at 3:22 AM, Jochen Schreiber wrote: > i have download the chembl_sdf archive and unpack it. > > The resulting sd file from that archive has 2.5 GB. > > Now i want to create the fs index datei from that sd file with: > > babel -isdf chemble_13.sdf -ofs chembl_13.fs > > This comma

[Open Babel] Chembl fs file

2012-03-05 Thread Jochen Schreiber
Hey guys, i have download the chembl_sdf archive and unpack it. The resulting sd file from that archive has 2.5 GB. Now i want to create the fs index datei from that sd file with: babel -isdf chemble_13.sdf -ofs chembl_13.fs This command works but if i want to search with an sd file against th

Re: [Open Babel] Generating fs from sdf

2012-03-05 Thread Ernst-Georg Schmid
Hello, you could write a script to search the 94 x 2GB files. Either sequentially or in parallel. When doing it in parallel, you have to accumulate the search results either in a place that allows concurrent access, e.g. a database table or write independent search result files and concatenate