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Minor mods

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1 parent c83e7c3 commit c68a46f60e92c6bd9046f0b0ff3051921a4bf3cc @amaunz amaunz committed
Showing with 7 additions and 6 deletions.
  1. +7 −6 README
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13 README
@@ -6,14 +6,15 @@ http://www.springerlink.com/content/x22202075j328w46/
Target classes: active (1) and inactive (0)
-|-- README this file
+|-- README this file
-|-- .smi compounds in SMILES format
-|-- .class lazar and libfminer compatible input format
-|-- .active sfgm compatible input format (actives)
-|-- .inactive sfgm compatible input format (inactives)
+|-- .smi lazar and libfminer compatible input format (compounds in SMILES format)
+|-- .class lazar and libfminer compatible input format (target class)
+|-- .active sfgm compatible input format (target class active)
+|-- .inactive sfgm compatible input format (target class inactive)
+|-- .gsp gSpan compatible input format (compounds)
-How to create gSpan input file format (perl and ruby required):
+How to create gSpan format from SMILES format (perl and ruby required):
1) Remove numbers from filename.smi file to obtain 1 SMILES per row in file filename.no_nr.smi
2) do 'babel -d -ismi filename.no_nr.smi -osdf filename.sdf' to convert to MOL format

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