| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/ |
| H A D | test1.cpp | 349 std::string molBlock = MolToMolBlock(*m); in test4() local
372 std::string molBlock = MolToMolBlock(*m); in test5() local
507 std::string smi, molBlock, smi2, cip; in test7() local
697 std::string smi, molBlock, smi2; in test8() local
729 std::string smi, molBlock, smi2; in testIssue145() local
767 std::string smi, molBlock, smi2; in testIssue148() local
1689 std::string molBlock = MolToMolBlock(*m); in testRadicals() local
1743 std::string molBlock = MolToMolBlock(*m); in testAtomParity() local
1777 std::string molBlock = MolToMolBlock(*m); in testAtomParity() local
1916 std::string molBlock = MolToMolBlock(*m); in testIssue2692246() local
[all …]
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| H A D | Mol2FileParser.cpp | 997 RWMol *Mol2BlockToMol(const std::string &molBlock, bool sanitize, bool removeHs, in Mol2BlockToMol()
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| H A D | MolFileParser.cpp | 3314 RWMol *MolBlockToMol(const std::string &molBlock, bool sanitize, bool removeHs, in MolBlockToMol()
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| /dports/science/py-pymol/pymol-open-source-2.4.0/examples/devel/ |
| H A D | xmlrpc02.py | 36 molBlock="""3d.mol variable
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/Basement/xpcom/ |
| H A D | RDKitImpl.cpp | 42 NS_IMETHODIMP RDKitImpl::MolFromMolBlock(const char *molBlock, in MolFromMolBlock()
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| /dports/science/py-oddt/oddt-0.7/oddt/toolkits/extras/rdkit/ |
| H A D | __init__.py | 63 def MolFromPDBBlock(molBlock, argument
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/tests/ |
| H A D | constrtestdata.cpp | 168 gmx_molblock_t molBlock; in ConstraintsTestData() local
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| H A D | energyoutput.cpp | 285 gmx_molblock_t molBlock; in EnergyOutputTest() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/Basement/BinaryIO/ |
| H A D | iotest.cpp | 68 std::string buff, molBlock; in test2() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/GettingStarted/ |
| H A D | sample.cpp | 199 std::string molBlock = MolToMolBlock(*mol); in DepictDemo() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/MMFF/ |
| H A D | testMMFFForceField.cpp | 1425 std::string molBlock = in testMMFFAllConstraints() local
1645 std::string molBlock = R"( in testMMFFTorsionConstraints() local
1706 std::string molBlock = in testMMFFCopy() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/UFF/ |
| H A D | testUFFForceField.cpp | 1330 std::string molBlock = in testUFFAllConstraints() local
1510 std::string molBlock = in testUFFCopy() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
| H A D | tngio.cpp | 302 for (const gmx_molblock_t& molBlock : mtop->molblock) in gmx_tng_add_mtop() local
552 for (const gmx_molblock_t& molBlock : mtop->molblock) in all_atoms_selected() local
622 for (const gmx_molblock_t& molBlock : mtop->molblock) in add_selection_groups() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ |
| H A D | TrajectoryTests.java | 370 String molBlock = in testAddConformersFromTrajectory() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Trajectory/ |
| H A D | trajectoryTest.cpp | 313 std::string molBlock = in testAddConformersFromTrajectory() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/selection/ |
| H A D | indexutil.cpp | 901 const MoleculeBlockIndices& molBlock = top->moleculeBlockIndices[molb]; in gmx_ana_index_make_block() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
| H A D | rdmolfiles.cpp | 206 ROMol *MolFromPDBBlock(python::object molBlock, bool sanitize, bool removeHs, in MolFromPDBBlock()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/External/INCHI-API/ |
| H A D | inchi.cpp | 2115 std::string MolBlockToInchi(const std::string& molBlock, in fixOptionSymbol()
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