Differences

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--- 1clickdocking [2013/02/25 15:34] – [Docking protocol] rkiss
+++ 1clickdocking [2013/02/25 15:39] – [Docking protocol] rkiss
@@ Line 28: / Line 28: @@
 **1. Conversion of input ligands defined by mcule IDs, SMILES or InChI strings to 2D MOL**
-mcule ID input: The [[Regsys|mcule structure registration system]] automatically associates 2D MOL files with mcule IDs, therefore 2D MOL files can be easily retrieved.
+mcule ID input: the [[Regsys|mcule structure registration system]] automatically associates 2D MOL files with mcule IDs, therefore 2D MOL files can be easily retrieved.
 SMILES input: SMILES string is first converted to canonical SMILES and then to 2D MOL file by [[http://ggasoftware.com/opensource/indigo|Indigo]]. Next we generate a canonical SMILES from the 2D MOL file and check if the two generated canonical SMILES are identical. In case of a mismatch, the ligand is skipped.