Man pages for schymane/RChemMass
Various Cheminformatic, Curation and Mass Spectrometry Functions
| adjustRgroup | Add extra atoms and unsaturations before or after an R group |
| buildCDKdepictURL | Build URL for CDK Depict |
| buildCompToxURL | Build URL for CompTox Chemistry Dashboard |
| build.homol | Build molecular formulae for a homologue series |
| build.homol.byMass | Build Exact Masses for Homologue Series Screening |
| buildMemberLabels | Build Labels for Members of a Homologue Series |
| buildSeriesLabel | Build Labels for Homologue Series |
| buildSmiles | Build SMILES from R groups |
| CAS_fix | Fix CAS numbers if they fail CAS_test |
| CAS_test | Test whether CAS number follows valid format |
| check_ded2 | Check if "deduct" can be subtracted from given molecular... |
| getAdductMassesFromFormula | Calculate Exact Masses of Fixed Adducts from Molecular... |
| getCDKlogPs | Use rcdk to calculate AlogP and XlogP from SMILES |
| getCDKlogPsAndRT | Use rcdk to calculate AlogP and XlogP from SMILES and... |
| getInChIKey.obabel | Convert SMILES to an InChIKey with OpenBabel (obabel) |
| getInChI.obabel | Convert SMILES to an InChI with OpenBabel (obabel) |
| getPcCand.coassoc | Retrieve Literature Co-associations via PubChem |
| getPcCand.ExactMass | Retrieve CID Count or CID list by Exact Mass from PubChem |
| getPCdesc.title | Retrieve Record Title (Compound Name) from PubChem |
| getPCIDs.CIDtype | Retrieve various CID types from CID via PubChem |
| getPCID.smiles | Retrieve PubChem CIDs from SMILES or InChI |
| getPCInChIKey | Retrieve InChIKey from PubChem CID |
| getPCproperty.IsoSMILES | Retrieve SMILES from Compound Name from PubChem |
| getPCproperty.MF | Retrieve Property Information from PubChem |
| getPCxrefs.count | Retrieve PubMedID and PatentID Counts from PubChem |
| getSmilesFromInChI.babel | Convert an InChI to SMILES with OpenBabel |
| getSuspectFormulaMass | Calculate Molecular Formula and Exact Masses from SMILES |
| getSuspectIdentifiers | Get PubChem CID, ChemSpider ID and CAS from InChIKey via... |
| getSuspectInChIKey | Retrieve an InChIKey by SMILES or Name with Cactus/CTS |
| getSuspectInChIKey.babel | Convert SMILES to an InChIKey with OpenBabel (superceded) |
| getSuspectMasses | Calculate Masses for various adducts from SMILES |
| InChIKey_test | Test whether InChIKey follows valid format |
| MolFormFromInChI | Extract Molecular Formula from InChI |
| MolFormFromSmiles.rcdk | Calculate Molecular Formula from SMILES with rcdk |
| renderSMILES.CDKdepict | Render SMILES into 2D image for plotting via CDK Depict |
| renderSMILES.rcdk | Render SMILES into 2D image for plotting via rcdk |
| renderSMILES.rcdk.default | Render SMILES into 2D image for plotting via rcdk |
| RtoSMILES | Build SMILES from single R groups |
| splitPFAS | Split Chemical (as SMILES) into Perfluorinated Part and... |
| splitPFAS.csv | Run SplitPFAS on a CSV file containing SMILES |
| splitPFAS.help | Display Help for SplitPFAS Jar |
| splitRrange | Split a single R group range into n ranges |
| trimBuiltSmiles | Trim SMILES list from buildSmiles to one SMILES per formula |
| trimKey | Trim text from start of Cactus InChIKey |
