API for schymane/RChemMass
Various Cheminformatic, Curation and Mass Spectrometry Functions
| Global functions | |
|---|---|
| CAS_fix | Man page Source code |
| CAS_test | Man page Source code |
| InChIKey_test | Man page Source code |
| MolFormFromInChI | Man page Source code |
| MolFormFromSmiles.rcdk | Man page Source code |
| RtoSMILES | Man page Source code |
| adjustRgroup | Man page Source code |
| build.homol | Man page Source code |
| build.homol.byMass | Man page Source code |
| buildCDKdepictURL | Man page Source code |
| buildCompToxURL | Man page Source code |
| buildMemberLabels | Man page Source code |
| buildSeriesLabel | Man page Source code |
| buildSmiles | Man page Source code |
| check_ded2 | Man page Source code |
| getAdductMassesFromFormula | Man page Source code |
| getCDKlogPs | Man page Source code |
| getCDKlogPsAndRT | Man page Source code |
| getInChI.obabel | Man page Source code |
| getInChIKey.obabel | Man page Source code |
| getPCID.smiles | Man page Source code |
| getPCIDs.CIDtype | Man page Source code |
| getPCInChIKey | Man page Source code |
| getPCdesc.title | Man page Source code |
| getPCproperty.IsoSMILES | Man page Source code |
| getPCproperty.MF | Man page Source code |
| getPCxrefs.count | Man page Source code |
| getPcCand.ExactMass | Man page Source code |
| getPcCand.coassoc | Man page Source code |
| getSmilesFromInChI.babel | Man page Source code |
| getSuspectFormulaMass | Man page Source code |
| getSuspectIdentifiers | Man page Source code |
| getSuspectInChIKey | Man page Source code |
| getSuspectInChIKey.babel | Man page Source code |
| getSuspectMasses | Man page Source code |
| renderSMILES.CDKdepict | Man page Source code |
| renderSMILES.rcdk | Man page Source code |
| renderSMILES.rcdk.default | Man page Source code |
| splitPFAS | Man page Source code |
| splitPFAS.csv | Man page Source code |
| splitPFAS.help | Man page Source code |
| splitRrange | Man page Source code |
| trimBuiltSmiles | Man page Source code |
| trimKey | Man page Source code |
