How to generate a Collection lengths file for downloaded zinc15 database?

#1

any script avaiable? thanks

#2

Hello w1234 and welcome to the VirtualFlow community!

One can use VFLP( VirtualFlow for Ligand Preparation), which is part of the VirtualFlow platform. You can have a look at the extensive documentation provided by the VirtualFlow Team below:

VirtualFlow for Ligand Preparation documentation

Also, here is a link to the GitHub repository for VFLP:

VirtualFlow for Ligand Preparation

Kind regards,

Sorin

#3

Dear Sorin,

I mean this ZINC15:
https://sharehost.hms.harvard.edu/bcmp/wagner_lab/virtualflow/zinc15_20180825_pdbqt_tar/
this one should be ready to dock. I just need the length file for todo.all.

Which program can make fourth hierarchical level input file?
thanks.

Best regards.

#4

is Enamine-REAL-2018q12_isomers.smi.splitted1000_ind_tgz_tar downloadable?

#5

Dear w1234,

You can download the Enamine-REAL (or subsets of) via Log in | Virtual Flow via our Tranche Browser (you first have to register).

Also, if you haven’t already, please have a look at our tutorials page: Tutorials | Virtual Flow

Kind regards,

Sorin

#6

Have a look at VFTools:

VFTools is a a loose collection of additional tools and scripts which can be useful when using VirtualFlow, for example for preparing workflows or postprocessing completed workflows.

A link to our Github repository VFTools

Kind regards,

S