| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/StructChecker/ |
| H A D | Tautomer.h | 18 RWMol &Mol; variable
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| H A D | ReCharge.h | 25 RWMol &Mol; variable
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/lmp2arc/src/ |
| H A D | lmp2.h | 29 struct Mol struct
31 int start;
32 int end;
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| /dports/www/grafana8/grafana-8.3.6/vendor/gonum.org/v1/gonum/unit/ |
| H A D | mole.go | 19 const Mol Mole = 1 const
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SmilesParse/ |
| H A D | smamain.cpp | 19 typedef ROMol Mol; typedef
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| H A D | main.cpp | 22 typedef ROMol Mol; typedef
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| H A D | smatest.cpp | 24 typedef ROMol Mol; typedef
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| H A D | test.cpp | 22 typedef ROMol Mol; typedef
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolStandardize/TautomerCatalog/ |
| H A D | TautomerCatalogUtils.h | 59 ~TautomerTransform() { delete Mol; } in ~TautomerTransform() local
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| /dports/science/py-oddt/oddt-0.7/oddt/toolkits/ |
| H A D | rdk.py | 381 def __new__(cls, Mol=-1, source=None, *args, **kwargs): argument
388 def __init__(self, Mol=None, source=None, protein=False): argument
415 def Mol(self): member in Molecule
427 def Mol(self, value): member in Molecule
1250 def __init__(self, Mol): argument
1347 def __init__(self, Mol): argument
1470 def __init__(self, Mol, paths): argument
1560 def __init__(self, Mol): argument
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| /dports/science/gchemutils/gnome-chemistry-utils-0.14.16/libs/gcugtk/ |
| H A D | chem3dwindow.cc | 85 gcu::Molecule *Mol = Doc->GetMol (); in ShowInChIKey() local
93 gcu::Molecule *Mol = Doc->GetMol (); in ShowInChI() local
101 gcu::Molecule *Mol = Doc->GetMol (); in ShowSMILES() local
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| /dports/biology/protomol/protomol/framework/integrators/ |
| H A D | ModifierNPTRattle.cpp | 38 int Mol = myTopology->atoms[a1].molecule; in doExecute() local
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| H A D | ModifierNPTShake.cpp | 38 int Mol = myTopology->atoms[a1].molecule; in doExecute() local
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | fingerprintformat.cpp | 225 bool FingerprintFormat::IsPossibleSubstructure(vector<unsigned int>Mol, vector<unsigned int>Frag) in IsPossibleSubstructure()
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| /dports/science/py-pymol/pymol-open-source-2.4.0/layer2/ |
| H A D | ObjectGadgetRamp.h | 50 ObjectMolecule *Mol = nullptr; member
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| /dports/science/gchemutils/gnome-chemistry-utils-0.14.16/libs/gcp/ |
| H A D | fragment-atom.cc | 242 void FragmentAtom::AddToMolecule (Molecule* Mol) in AddToMolecule()
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| H A D | atom.cc | 700 void Atom::AddToMolecule (Molecule* Mol) in AddToMolecule()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
| H A D | itertest.cpp | 24 typedef class ROMol Mol; typedef
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| H A D | querytest.cpp | 21 typedef class RWMol Mol; typedef
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| H A D | molopstest.cpp | 38 typedef class ROMol Mol; typedef
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/PgSQL/rdkit/ |
| H A D | rdkit.h | 42 typedef bytea Mol; typedef
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| /dports/science/py-geometric/geometric-0.9.7.2/geometric/ |
| H A D | molecule.py | 874 def arc(Mol, begin=None, end=None, RMSD=True, align=True): argument
907 def EqualSpacing(Mol, frames=0, dx=0, RMSD=True, align=True): argument
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| /dports/mail/rspamd-devel/rspamd-93430bb/contrib/languages-data/ |
| H A D | an.json | 1 …,"O":7507,"H":3089,"I":5567,"J":2444,"K":1244,"U":4208,"T":7124,"W":1232,"V":6098,"Q":391,"P":1395…
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| /dports/mail/rspamd/rspamd-3.1/contrib/languages-data/ |
| H A D | an.json | 1 …,"O":7507,"H":3089,"I":5567,"J":2444,"K":1244,"U":4208,"T":7124,"W":1232,"V":6098,"Q":391,"P":1395…
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| H A D | eu.json | 1 …19703,"O":18871,"H":20234,"I":17795,"J":9363,"K":12674,"U":5646,"T":16850,"W":3928,"V":9991,"Q":11…
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