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/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/ML/Composite/
H A DUnitTestComposite.py90 compos = Composite.Composite()
113 compos.AddModel(t1, .5)
129 compos.AddModel(t2, 0.0)
145 compos.AddModel(t3, 0.25)
150 pred, conf = compos.ClassifyExample(data[0])
153 pred, conf = compos.ClassifyExample(data[1])
156 pred, conf = compos.ClassifyExample(data[2])
159 pred, conf = compos.ClassifyExample(data[3])
182 compos.ClearModelExamples()
185 compos = Composite.Composite()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/ML/
H A DUnitTestScreenComposite.py45 compos, self.details)
72 compos, self.details)
99 compos, self.details)
127 compos, self.details)
175 composites = [compos, compos]
207 compos, self.details)
232 compos, self.details)
257 compos, self.details)
283 compos, self.details)
310 compos, self.details)
[all …]
H A DUnitTestBuildComposite.py57 def compare(self, compos, refCompos): argument
61 for i in range(len(compos)):
62 cs.append(compos[i])
68 for i in range(len(compos)):
93 self.compare(compos, refCompos)
111 self.compare(compos, refCompos)
130 self.compare(compos, refCompos)
149 self.compare(compos, refCompos)
168 self.compare(compos, refCompos)
188 self.compare(compos, refCompos)
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/ML/Descriptors/
H A DCompoundDescriptors.py105 def SUM(self, desc, compos): argument
122 for atom, num in compos:
126 def MEAN(self, desc, compos): argument
144 for atom, num in compos:
149 def DEV(self, desc, compos): argument
165 mean = self.MEAN(desc, compos)
168 for atom, num in compos:
173 def MIN(self, desc, compos): argument
191 def MAX(self, desc, compos): argument
468 for compos in composList:
[all …]
H A DUnitTestParser.py21 self.compos = [('Fe', 1), ('Pt', 1)]
32 res = Parser.CalcSingleCompoundDescriptor(self.compos, argVect, self.aDict, self.pDict)
40 res = Parser.CalcMultipleCompoundsDescriptor([self.compos, self.compos], argVect, self.aDict,
H A DParser.py288 def CalcSingleCompoundDescriptor(compos, argVect, atomDict, propDict): argument
422 compos = composVect[i]
438 compos = [('Fe', 1), ('Pt', 1)]
447 print(CalcSingleCompoundDescriptor(compos, argVect, aDict, pDict))
448 print(CalcMultipleCompoundsDescriptor([compos, compos], argVect, aDict, [pDict, pDict]))
/dports/databases/postgresql96-server/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql96-pltcl/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql96-plperl/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql96-plpython/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql96-docs/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql96-client/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql96-contrib/postgresql-9.6.24/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-plperl/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-docs/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-contrib/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-client/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-plpython/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-pltcl/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/databases/postgresql10-server/postgresql-10.19/src/test/regress/sql/
H A Drowtypes.sql208 create temp table compos (f1 int, f2 text);
210 create function fcompos1(v compos) returns void as $$
211 insert into compos values (v); -- fail
214 create function fcompos1(v compos) returns void as $$
215 insert into compos values (v.*);
218 create function fcompos2(v compos) returns void as $$
222 create function fcompos3(v compos) returns void as $$
229 select * from compos;
/dports/science/plumed/plumed2-2.7.2/src/piv/
H A DPIV.cpp407 compos.resize(NLsize); in PIV()
638 compos[j][0]=0.; in PIV()
639 compos[j][1]=0.; in PIV()
640 compos[j][2]=0.; in PIV()
659 Pos0=compos[i0]; in PIV()
660 Pos1=compos[i1]; in PIV()
812 compos[j][0]=0.; in calculate()
813 compos[j][1]=0.; in calculate()
814 compos[j][2]=0.; in calculate()
1038 Pos0=compos[i0]; in calculate()
[all …]
/dports/databases/postgresql11-docs/postgresql-11.14/src/test/regress/sql/
H A Drowtypes.sql310 create temp table compos (f1 int, f2 text);
312 create function fcompos1(v compos) returns void as $$
313 insert into compos values (v); -- fail
316 create function fcompos1(v compos) returns void as $$
317 insert into compos values (v.*);
320 create function fcompos2(v compos) returns void as $$
324 create function fcompos3(v compos) returns void as $$
331 select * from compos;
/dports/databases/postgresql11-contrib/postgresql-11.14/src/test/regress/sql/
H A Drowtypes.sql310 create temp table compos (f1 int, f2 text);
312 create function fcompos1(v compos) returns void as $$
313 insert into compos values (v); -- fail
316 create function fcompos1(v compos) returns void as $$
317 insert into compos values (v.*);
320 create function fcompos2(v compos) returns void as $$
324 create function fcompos3(v compos) returns void as $$
331 select * from compos;
/dports/databases/postgresql11-client/postgresql-11.14/src/test/regress/sql/
H A Drowtypes.sql310 create temp table compos (f1 int, f2 text);
312 create function fcompos1(v compos) returns void as $$
313 insert into compos values (v); -- fail
316 create function fcompos1(v compos) returns void as $$
317 insert into compos values (v.*);
320 create function fcompos2(v compos) returns void as $$
324 create function fcompos3(v compos) returns void as $$
331 select * from compos;
/dports/databases/postgresql11-plperl/postgresql-11.14/src/test/regress/sql/
H A Drowtypes.sql310 create temp table compos (f1 int, f2 text);
312 create function fcompos1(v compos) returns void as $$
313 insert into compos values (v); -- fail
316 create function fcompos1(v compos) returns void as $$
317 insert into compos values (v.*);
320 create function fcompos2(v compos) returns void as $$
324 create function fcompos3(v compos) returns void as $$
331 select * from compos;

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