Chembl processing protocol
This is intended for internal use for the BKS lab members. see SEA.
Everytime a new Chembl comes out we need to process it.
- Extract the following information from MYSQL into files and bins.
Note that the MYSQL is accesible from sgehead and is not your desktop.
This is currently done in Bet's Directories:
The "scripts/mysql_export.sh" is a shell script that calls information that has been loaded in to the MySQL data base on SGEHEAD of the BKSLB cluster.
syntax: mysql_export.sh chembl_db_name [F|B|A] chembl_db_name chemble databas file, for example chembl14 is release F -- Functional Data: for example, cell assays to efficacy ( life span of a mouse). B -- Binding Datd: ki, kd, A -- Affinity: ??
To do this run the following:
>> scripts/mysql_export.sh chembl14 B
This steps you may want to run on your local machine with your one installation of SEA.
Next we run the following script to process the data into the correct format:
>> scripts/run_after_export.py -h usage: run_after_export.py [options] activities.txt outfile options: -h, --help show this help message and exit -m X, --maxaffinity=X Only include affinities up to X nM (default 10000) -f, --funct Work with functional data (default binding data)
>>scripts/run_after_export.py activities.txt output.txt -m 1000
make input for SEA
In order to run makeChEMBLsets.py source the following.
## this needs to be sourced to run some functions in sea. source /raid3/software/python/bin/python-env.csh
makeChEMBLsets.py is a script that builds set.gz and smi.gz files from ChEMBL exports for SEA analisis
'usage: scripts/makeChEMBLsets.py [options] targets.txt smiles.txt activities.txt' '-s','--swissprot','Read Uniprot/Swiss-Prot IDs from FILE ' '-t','--trembl','Read Uniprot/TrEMBL IDs from FILE '-p','--pickle','Read Uniprot/Swiss-Prot IDs from dictionary in Pickle FILE '-o','--outputBasename to generate output files and directories', '-b','--bin','Generate binned sets', targetsFile,smilesFile,activitiesFile = args