Added license details. NO_JIRA

Author: fatkinson-ccdc

scripts/gold_multi/README.md

@@ -4,7 +4,7 @@
 
 This repo contains a script, `gold_multi.py`, which is designed to illustrate how to use the [CSD Docking API](https://downloads.ccdc.cam.ac.uk/documentation/API/descriptive_docs/docking.html) and the standard Python [multiprocessing](https://docs.python.org/3.7/library/multiprocessing.html) module to parallelize GOLD docking. Also included is a simple example system to demonstrate the operation of the script.
 
-Note that you will need to have both [GOLD](https://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold/) and the [CSD Python API](https://downloads.ccdc.cam.ac.uk/documentation/API/) installed and licenced in order to use the script.
+In order to run the script, you will need to have both [GOLD](https://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold/) and the [CSD Python API](https://downloads.ccdc.cam.ac.uk/documentation/API/) installed. A suitable licence will also be required: the CSD-Discovery, CSD-Enterprise and Research Partner suites would all be sufficient. Please cpontact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk) for further details on licencing.
 
 On a multi-core workstation, this approach should be suitable for docking some hundreds or thousands of ligands depending on the rigour of the docking protocol used; please consult the GOLD USer Guide for information about speed/accuracy tradeoffs in GOLD. Noet that the script is not useful for running GOLD on an HPC compute cluster or on the Cloud: the CCDC provides the GOLD Cluster and GOLD Cloud tools for those use-cases. For further details, please contact [support@ccdc.cam.ac.uk](mailto:support@ccdc.cam.ac.uk).
 
@@ -23,7 +23,7 @@ The script partitions the input ligand file into chunks and uses the Docking API
 To run the script, an environment with the CCDC Python API installed must be active. Further information is available in
 the [API installation notes](https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html).
 
-The script is designed to be run from the command line only (and not, for example, from within Hermes).
+The script is designed to be run from the command line only (and not, for example, from within Hermes). The path to a GOLD configuration file may be provided as a command argument; if no arugunebt is provided, it is assumed there will be a file `gold.conf` in the current working directory. 
 
 On Windows, the command would be (in the folder where this archive was unzipped)...
 
@@ -45,6 +45,6 @@ In either case, add the option `--help` to show more information.
 
 ## Note on the input files provided
 
-The example target provided here is SYK tyrosine kinase ([5LMA](https://www.ebi.ac.uk/pdbe/entry/pdb/5lma)).
+The example target provided (see the directory `target/`) 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.