Dear All,
To prepare the input files for VFLP, Do we need to rename the ligand file name’s
( . smi ----> AAAA.0000 (xxxx) ) in input-file folder that names same as todo.all list file (AAAA.0000), located in the ~/templates or should we enter the files name’s (*.smi) to todo file ?.
I specified the collection folder as follows, the input files location is relative to tools folder.
(collection_folder=…/input-files/ligand-library)
and tested that whether my script is reading input files or not, By commenting out collection_folder line in all.ctrl.
(#collection_folder=…/input-files/ligand-library)
In both cases, the script prepare todo.all , todo.all.xxxx files in the ~ /VFLP-develop/workflow/ligand-collections/.
If I comment out collection folder, the script is not supposed to prepare the files in /VFLP-develop/workflow/ligand-collections/*******. since it is not reading the input files. Correct me, if i am wrong.
If you are runing with VFLP successfully, could you please share the protocol ( input-file preparation) here ?.
Thank you.