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A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

License: GNU General Public License v3.0

Rich Text Format 0.54% Python 95.40% Shell 0.05% Roff 0.06% C 3.80% Fortran 0.08% Cython 0.01% C++ 0.01% CSS 0.06%

apo2ph4's Issues

count_features.py error

I tried to use a python script to calculate the potential pharmacophore characteristics of ligand,
But there is an error reported.
error1.txt
Boost.Python.ArgumentError: Python argument types in
DefaultPharmacophoreGenerator.init(DefaultPharmacophoreGenerator, bool)
did not match C++ signature:

I don't know how to solve this problem, I hope to get help

errors about knime

I'm sorry to bother you again, but when I enter the knime command in apo2ph4_prepare_and_dock.sh, I get the following error,
WARN main Node Errors loading flow variables into node : Invalid path: /
WARN main Node The LigandScout Knime Node Extensions are not licensed!
WARN main Node The LigandScout Knime Node Extensions are not licensed!

for ligandscout license, I refer to other people's solutions,but that doesn't help:
Please locate your KNIME installation folder. This folder should contain a file named knime.ini. In this file you can define startup parameters.

Add the following line to this file:

-Dcom.knime.licensedir=</path/to/directory/containing/serial/file>
The </path/to/directory/containing/serial/file> should be a path to a folder on your system that contains a file named serial. This serial file should contain your serial number and nothing else.

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