Added gold_multi. NO_JIRA

fatkinson-ccdc · fatkinson-ccdc · commit 387fcff73f0d · 2022-02-25T15:23:51.000Z
diff --git a/scripts/gold_multi/README.md b/scripts/gold_multi/README.md
@@ -47,4 +47,4 @@ In either case, add the option `--help` to show more information.
 
 The example target provided here is SYK tyrosine kinase ([5LMA](https://www.ebi.ac.uk/pdbe/entry/pdb/5lma)).
 
-The ligands in `input.sdf` were built from SMILES. If the name is a PDB code, it means the SMILES corresponded to the crystallographic ligand from that structure (with conventional ionization states assigned). If the name has a suffix, the SMILES is a manually-generated analogue. Note that not all these ligands can be correctly cross-docked into 5LMA, as there are induced-fit effects in SYK that GOLD cannot reproduce.
+The ligands in `input.sdf` were built from SMILES. If the name is a PDB code, it means the SMILES corresponded to the crystallographic ligand from that structure (with conventional ionization states assigned). If the name has a suffix, the SMILES is a manually-generated analogue. Note that not all these ligands can be correctly cross-docked into 5LMA, as there are induced-fit effects in SYK that GOLD cannot reproduce.

Original file line number	Diff line number	Diff line change
@@ -47,4 +47,4 @@ In either case, add the option `--help` to show more information.
`47`	`47`
`48`	`48`	`The example target provided here is SYK tyrosine kinase ([5LMA](https://www.ebi.ac.uk/pdbe/entry/pdb/5lma)).`
`49`	`49`
`50`		-The ligands in `input.sdf` were built from SMILES. If the name is a PDB code, it means the SMILES corresponded to the crystallographic ligand from that structure (with conventional ionization states assigned). If the name has a suffix, the SMILES is a manually-generated analogue. Note that not all these ligands can be correctly cross-docked into 5LMA, as there are induced-fit effects in SYK that GOLD cannot reproduce.
	`50`	+The ligands in `input.sdf` were built from SMILES. If the name is a PDB code, it means the SMILES corresponded to the crystallographic ligand from that structure (with conventional ionization states assigned). If the name has a suffix, the SMILES is a manually-generated analogue. Note that not all these ligands can be correctly cross-docked into 5LMA, as there are induced-fit effects in SYK that GOLD cannot reproduce.