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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 People

Contributors

joergheider avatar seidelt avatar

Stargazers

CONGHAO WANG avatar  avatar Du Jiewen avatar  avatar SuMinyi avatar  avatar  avatar Jameel Abduljalil avatar Yip Yew Mun avatar daiyizheng avatar Muhammad I. Ismail avatar  avatar Alisa Gorislav avatar Dzung Nguyen avatar Vladimir Chupakhin avatar Bipin Singh avatar Francois Berenger avatar  avatar  avatar

Watchers

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apo2ph4's Issues

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.

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

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