• Python 56.1%
  • C++ 34.3%
  • HTML 8.2%
  • C 0.7%
  • Makefile 0.6%
  • Other 0.1%
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Francois Berenger 427e4c11a8 initial import
cvs -z3 -d:pserver:anonymous@a.cvs.sourceforge.net:/cvsroot/frowns co -P frowns
2019-12-10 15:51:26 +09:00
Canonicalization initial import 2019-12-10 15:51:26 +09:00
Chirality initial import 2019-12-10 15:51:26 +09:00
CVS initial import 2019-12-10 15:51:26 +09:00
Depict initial import 2019-12-10 15:51:26 +09:00
docs initial import 2019-12-10 15:51:26 +09:00
extensions initial import 2019-12-10 15:51:26 +09:00
Fingerprint initial import 2019-12-10 15:51:26 +09:00
mdl_parsers initial import 2019-12-10 15:51:26 +09:00
Objects initial import 2019-12-10 15:51:26 +09:00
perception initial import 2019-12-10 15:51:26 +09:00
Smarts initial import 2019-12-10 15:51:26 +09:00
smiles_parsers initial import 2019-12-10 15:51:26 +09:00
test initial import 2019-12-10 15:51:26 +09:00
Utils initial import 2019-12-10 15:51:26 +09:00
__init__.py initial import 2019-12-10 15:51:26 +09:00
Atom.py initial import 2019-12-10 15:51:26 +09:00
Bond.py initial import 2019-12-10 15:51:26 +09:00
Cycle.py initial import 2019-12-10 15:51:26 +09:00
FrownsError.py initial import 2019-12-10 15:51:26 +09:00
IdGenerator.py initial import 2019-12-10 15:51:26 +09:00
LICENSE initial import 2019-12-10 15:51:26 +09:00
MDL.py initial import 2019-12-10 15:51:26 +09:00
Molecule.py initial import 2019-12-10 15:51:26 +09:00
README initial import 2019-12-10 15:51:26 +09:00
setup.py initial import 2019-12-10 15:51:26 +09:00
Smiles.py initial import 2019-12-10 15:51:26 +09:00
TetraHedralChirality.py initial import 2019-12-10 15:51:26 +09:00

Installation notes.

Most of frowns is written in python except for two components.

1) vflib - extension for subgraph isomorphism.  Smarts
   matching will not work without this.  A pure python 
   version will be implemented at some point.

2) pysssr - an extension which quickly finds the smallest
   set of smallest rings.  Frowns will work quite happily
   without this.

3) Molecule depiction requires Numeric Python
   http://numpy.sourceforge.net/

QUICK INSTALL
To install execute the following commands.  The two step 
build and install process is required for installing the 
correct SWIG generated python code.

python setup.py build
python setup.py install

IF ABOVE FAILS
==============
pysssr requires a C++ compiler and is known to compile and work
under windows and linux/macosx using gcc 3.0 or higher.

vflib should compile out of the box on most platforms.  If it fails,
go into the extensions/vflib directory and execute 
 python setup_swig.py build install
This requires swig version 1.3.0+  See http://www.swig.org/
for information.

If you see a message like
======
unable to execute swig: No such file or directory

	**VFLIB extension did not build correctly.
	   Make sure that SWIG version 1.3+ is in your path

error: command 'swig' failed with exit status 1
======

Then the setup process cannot find swig.

Share and enjoy!

frowns is (C) 2003 Brian Kelley, Whitehead Institute for Biomedical
Research