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esynth's Introduction

eSynth

eSynth is a graph-based molecular synthesis tool written in C++. The author is Dr. Chris Alvin. The source code is shared here with the permission granted. All credit goes to Dr. Chris Alvin and Computational Systems Biology Group.

If you find this tool is useful to you, please cite this paper:

Naderi, Misagh, Chris Alvin, Yun Ding, Supratik Mukhopadhyay, and Michal Brylinski. "A graph-based approach to construct target-focused libraries for virtual screening." Journal of Cheminformatics 8, no. 1 (2016): 14.

esynth's People

Contributors

liutairan avatar

Stargazers

Zhimin Zhang avatar  avatar  avatar XY_Chous avatar Alexander Goncearenco avatar dalong avatar François Bérenger avatar

Watchers

James Cloos avatar

esynth's Issues

error when I try the example

when I try to install the eSynth, it has some warning:
Main.cpp: In function ‘void readMoleculeFile(const char*)’:
Main.cpp:207:14: warning: unused variable ‘notAtEnd’ [-Wunused-variable]
bool notAtEnd = obConversion.ReadString(mol, prefix);
^
Main.cpp: In function ‘int main(int, char**)’:
Main.cpp:351:29: warning: variable ‘graph’ set but not used [-Wunused-but-set-variable]
MoleculeHashHypergraph* graph = 0;
^
OBWriter.cpp: In member function ‘void OBWriter::IndicateSMIwritingComplete() const’:
OBWriter.cpp:398:24: warning: ignoring return value of ‘int system(const char*)’, declared with attribute warn_unused_result [-Wunused-result]
system(zip.c_str());

And after it success create the file eSynth, when I try to try the example, it make mistake:

^
./esynth -nopen -serial -smi-only -prob-level 2 l-test-linker1.sdf l-test-linker2.sdf r-test-rigid1.sdf r-test-rigid2.sdf
Serial execution.
Probability Filtration Level: 2
./esynth: symbol lookup error: ./esynth: undefined symbol: _ZN9OpenBabel12OBConversion11SetInFormatEPKcb

Looking forward to your reply!

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