本文整理汇总了Python中rdkit.Chem.Crippen._Init方法的典型用法代码示例。如果您正苦于以下问题：Python Crippen._Init方法的具体用法？Python Crippen._Init怎么用？Python Crippen._Init使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类rdkit.Chem.Crippen的用法示例。
在下文中一共展示了Crippen._Init方法的6个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: pySlogP_VSA_
# 需要导入模块: from rdkit.Chem import Crippen [as 别名]
# 或者: from rdkit.Chem.Crippen import _Init [as 别名]
def pySlogP_VSA_(mol, bins=None, force=1):
""" *Internal Use Only*
"""
if not force:
try:
res = mol._slogpVSA
except AttributeError:
pass
else:
if res.all():
return res
if bins is None:
bins = logpBins
Crippen._Init()
propContribs = Crippen._GetAtomContribs(mol, force=force)
volContribs = _LabuteHelper(mol)
ans = numpy.zeros(len(bins) + 1, 'd')
for i in range(len(propContribs)):
prop = propContribs[i]
vol = volContribs[i + 1]
if prop is not None:
bin = bisect.bisect_right(bins, prop[0])
ans[bin] += vol
mol._slogpVSA = ans
return ans示例2: testDetails2
# 需要导入模块: from rdkit.Chem import Crippen [as 别名]
# 或者: from rdkit.Chem.Crippen import _Init [as 别名]
def testDetails2(self):
Crippen._Init()
inF = open(self.detailName2,'rb')
if 0:
outF = open('tmp.pkl','wb+')
self._writeDetailFile(inF,outF)
self._doDetailFile(inF)示例3: testDetails
# 需要导入模块: from rdkit.Chem import Crippen [as 别名]
# 或者: from rdkit.Chem.Crippen import _Init [as 别名]
def testDetails(self):
Crippen._Init()
with open(self.detailName,'rb') as inF:
if 0:
outF = open('tmp.pkl','wb+')
self._writeDetailFile(inF,outF)
self._doDetailFile(inF)示例4: testDetails2
# 需要导入模块: from rdkit.Chem import Crippen [as 别名]
# 或者: from rdkit.Chem.Crippen import _Init [as 别名]
def testDetails2(self):
Crippen._Init()
with open(self.detailName2,'r') as inTF:
buf = inTF.read().replace('\r\n', '\n').encode('utf-8')
inTF.close()
with io.BytesIO(buf) as inF:
if 0:
outF = open('tmp.pkl','wb+')
self._writeDetailFile(inF,outF)
self._doDetailFile(inF)示例5: pyPEOE_VSA_
# 需要导入模块: from rdkit.Chem import Crippen [as 别名]
# 或者: from rdkit.Chem.Crippen import _Init [as 别名]
def pyPEOE_VSA_(mol, bins=None, force=1):
""" *Internal Use Only*
"""
if not force:
try:
res = mol._peoeVSA
except AttributeError:
pass
else:
if res.all():
return res
if bins is None:
bins = chgBins
Crippen._Init()
#print('\ts:',repr(mol.GetMol()))
#print('\t\t:',len(mol.GetAtoms()))
rdPartialCharges.ComputeGasteigerCharges(mol)
#propContribs = [float(x.GetProp('_GasteigerCharge')) for x in mol.GetAtoms()]
propContribs = []
for at in mol.GetAtoms():
p = at.GetProp('_GasteigerCharge')
try:
v = float(p)
except ValueError:
v = 0.0
propContribs.append(v)
#print '\tp',propContribs
volContribs = _LabuteHelper(mol)
#print '\tv',volContribs
ans = numpy.zeros(len(bins) + 1, 'd')
for i in range(len(propContribs)):
prop = propContribs[i]
vol = volContribs[i + 1]
if prop is not None:
bin = bisect.bisect_right(bins, prop)
ans[bin] += vol
mol._peoeVSA = ans
return ans示例6: runIt
# 需要导入模块: from rdkit.Chem import Crippen [as 别名]
# 或者: from rdkit.Chem.Crippen import _Init [as 别名]
from __future__ import print_function
from rdkit import RDConfig
import gzip
import os.path
from rdkit.six.moves import cPickle
from rdkit import Chem
from rdkit.Chem import Crippen
Crippen._Init()
def runIt(inFileName, outFileName, smiCol=0, maxMols=-1, delim=','):
inF = gzip.open(inFileName, 'r')
outF = open(outFileName, 'wb+')
mols = []
nDone = 0
for line in inF.readlines():
if line[0] != '#':
splitL = line.strip().split(delim)
smi = splitL[smiCol].strip()
print(smi)
mol = Chem.MolFromSmiles(smi)
if mol:
contribs = Crippen._GetAtomContribs(mol)
cPickle.dump((smi, contribs), outF)
nDone += 1
if maxMols > 0 and nDone >= maxMols:
break
outF.close()
if __name__ == '__main__':