# $Id$ # # Copyright (C) 2000-2010 Rational Discovery LLC # # @@ All Rights Reserved @@ # This file is part of the RDKit. # The contents are covered by the terms of the BSD license # which is included in the file license.txt, found at the root # of the RDKit source tree. # """ Configuration for the RDKit Python code """ import os,sys if 'RDBASE' in os.environ: RDBaseDir=os.environ['RDBASE'] RDCodeDir=os.path.join(RDBaseDir,'rdkit') RDDataDir=os.path.join(RDBaseDir,'Data') RDDocsDir=os.path.join(RDBaseDir,'Docs') RDDemoDir=os.path.join(RDBaseDir,'Demo') RDBinDir=os.path.join(RDBaseDir,'bin') RDProjDir=os.path.join(RDBaseDir,'Projects') elif 'CONDA_DEFAULT_ENV' in os.environ: # we are running in a conda environ. RDCodeDir=os.path.dirname(__file__) splitdir = RDCodeDir.split(os.path.sep) condaDir = splitdir[:-4] if condaDir[0]=='': condaDir[0] = os.path.sep condaDir += ['share','RDKit'] _share = os.path.join(*condaDir) RDDataDir=os.path.join(_share,'Data') RDDocsDir=os.path.join(_share,'Docs') RDProjDir=os.path.join(_share,'Projects') else: from rdkit.RDPaths import * rpcTestPort=8423 pythonTestCommand="python" defaultDBUser='sysdba' defaultDBPassword='masterkey' class ObsoleteCodeError(Exception): pass class UnimplementedCodeError(Exception): pass # --------------------- # the following block contains stuff used by the # testing infrastructure if sys.platform=='win32': pythonExe=sys.executable else: pythonExe="python" # --------------------- # the following block contains stuff controlling database access: usePgSQL=False useSqlLite=False if not os.environ.get('RD_USESQLLITE',''): try: from pyPgSQL import PgSQL usePgSQL=True except ImportError: usePgSQL=False if not usePgSQL: try: # python2.5 has this: import sqlite3 useSqlLite=True except ImportError: try: # earlier versions of python: from pysqlite2 import dbapi2 useSqlLite=True except: pass if usePgSQL: RDTestDatabase='::RDTests' RDDataDatabase='::RDData' elif useSqlLite: RDTestDatabase=os.path.join(RDDataDir,"RDTests.sqlt") RDDataDatabase=os.path.join(RDDataDir,"RDData.sqlt") else: RDTestDatabase=None RDDataDatabase=None # --------------------- # the following block contains stuff controlling the program used for # 3D molecular visualization: molViewer=os.environ.get('RD_MOLVIEWER','PYMOL').upper()