Cenk A Andac

Let me quickly answer, YES. I figured it out..

Hello again! I have spent some moment with pharmit, it is quite useful. Is it possible to upload the receptor file from our harddisk rather than typing in PDB ID ? Thanks,

pharmit works! Thank you! It worked for one .sdf file though. I have at least 5 more sdf files in the current directory. Do I need to run the command line for each file ? or it is just alright to concatenate all files to run pharmit? Thanks,

Thank you for the kind response. I have looked at the Pharmit Database . It seems quite useful. I will certainly give it a try. On the other hand, I would like to test several conformers (from 1 upto 5/6) of ligands in the database to compare between them.. I still would be interested in those command lines.. Thank you ...

Hi, I have downloaded several database files (in sdf.gz format) off the Zinc15 Database website. I have saved all the sdf.gz files in ./zinc-db directory and gunzip'ped them all therein. I think there are around 3000 sdf files in the database. On the other hand, I generated a query.json file for a ligand that is known to have high binding affinity towards a receptor (using the command line : pharmer pharma -in lig.pdb -out lig.json). I have made a few changes in my lig.json file using the online...

It works now. Thank you!