| /dports/science/lammps/lammps-stable_29Sep2021/cmake/Modules/Packages/ |
| H A D | MOLFILE.cmake | 2 add_library(molfile INTERFACE) target
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| /dports/www/firefox-legacy/firefox-52.8.0esr/media/webrtc/trunk/webrtc/modules/utility/ |
| H A D | BUILD.gn | 45 "../../system_wrappers",
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| /dports/science/cdk/cdk-cdk-2.3/tool/builder3dtools/src/main/java/org/openscience/cdk/modeling/builder3d/ |
| H A D | TemplateExtractor.java | 180 String molfile = dataFile + "_UniqueRings"; in extractUniqueRingSystemsFromFile() local
292 String molfile = file + endFix; in writeChemModel() local
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| /dports/science/plumed/plumed2-2.7.2/src/molfile/ |
| H A D | crdplugin.cpp | 71 namespace molfile{ namespace
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| H A D | pdbplugin.cpp | 70 namespace molfile{ namespace
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| H A D | gromacsplugin.cpp | 70 namespace molfile{ namespace
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| H A D | dcdplugin.cpp | 96 namespace molfile{ namespace
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/rgraph/ |
| H A D | CDKMCSHandlerTest.java | 109 String molfile = "data/mdl/decalin.mol"; in testSet_String_String() local
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| H A D | CDKMCSTest.java | 198 String molfile = "data/mdl/decalin.mol"; in testGetSubgraphMap_IAtomContainer_IAtomContainer() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/mcsplus/ |
| H A D | MCSPlusHandlerTest.java | 110 String molfile = "data/mdl/decalin.mol"; in testSet_String_String() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/vflib/ |
| H A D | VFlibMCSHandlerTest.java | 127 String molfile = "data/mdl/decalin.mol"; in testSet_String_String() local
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| H A D | VFlibTurboHandlerTest.java | 111 String molfile = "data/mdl/decalin.mol"; in testSet_String_String() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/algorithm/single/ |
| H A D | SingleMappingHandlerTest.java | 86 String molfile = "data/mdl/decalin.mol"; in testSet_String_String() local
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| /dports/science/cdk/cdk-cdk-2.3/descriptor/fingerprint/src/test/java/org/openscience/cdk/fingerprint/ |
| H A D | CircularFingerprinterTest.java | 106 final String molfile = "\n" in testUseStereoElements() local
|
| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | dtrplugin.hxx | 94 namespace desres { namespace molfile { namespace
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| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | Build_extras.rst | 1675 .. _molfile: target
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| /dports/science/xtb/xtb-6.4.1/TESTSUITE/ |
| H A D | meson.build | 98 test('molfile', xtb_test, args: ['geometry_reader', 'molfile'], env: xtbenv, timeout: test_timeout) test
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/DistGeomHelpers/ |
| H A D | testDgeomHelpers.cpp | 1186 std::string molfile = in testIssue3238580() local
1204 std::string molfile = in testIssue3238580() local
1221 std::string molfile = in testIssue3238580() local
1243 std::string molfile = in testIssue3483968() local
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| /dports/science/openbabel/openbabel-3.1.1/test/ |
| H A D | regressionstest.cpp | 284 std::string molfile = conv.WriteString(&mol); in test_PR329_Molfile_RGroups() local
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smsd/ |
| H A D | SMSDTest.java | 163 String molfile = "data/mdl/decalin.mol"; in testSet_String_String() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/test-standard/src/test/java/org/openscience/cdk/isomorphism/ |
| H A D | UniversalIsomorphismTesterTest.java | 180 String molfile = "data/mdl/decalin.mol"; in testGetSubgraphMap_IAtomContainer_IAtomContainer() local
|
| /dports/science/xdrawchem/xdrawchem-a3f74c34eb09fa72ee16848ec6901049ca5309d5/xdrawchem/ |
| H A D | molecule.cpp | 1080 QString molfile; in ToMDLMolfile() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Depictor/ |
| H A D | testDepictor.cpp | 436 std::string molfile = in testRemoveHsCrash() local
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| /dports/biology/babel/babel-1.6/ |
| H A D | bbltyp.h | 35 molfile, gamess_output, gamess_input, mmads, diagnostics, enumerator
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| /dports/biology/molden/molden5.8/ |
| H A D | xwin.c | 48534 FILE *jdxfile,*molfile,*xyzfile; local
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