diff --git a/README.md b/README.md index 72d95b9..402eec8 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ This script was originally conceived to build reliable databases of structures ( However, this tool could be handy in general. Indeed, is not always obvious how to identify the ligand within a pdb and the naming scheme can be cumbersome (combinations of Residue ID, Chain, Residue Name can represent a single ligand or not). I hope this script could help navigate through this. Ligand names are fetched from the **binding MOAD database**: "http://bindingmoad.org/pdbrecords/index/" . Only valid ligands (according to MOAD's criteria) are considered. The naming scheme is un-ambiguous and inspired from the binding MOAD database. -**CAREFUL**: if a (ligand) file with the same name exist, +*Note*: if a (ligand) file with the same name exist, a number will be appended to the created ligand (pdb or xyz) file (see also below). **NOTE**: The ligands extracted contain only HEAVY atoms (purged of hidrogens). Please, if this behavior is not always desiderable, write me a feedback to make it user-defined.