ccpnmodel.ccpncore.lib.chemComp package¶
Submodules¶
ccpnmodel.ccpncore.lib.chemComp.ChemCompOverview module¶
ccpnmodel.ccpncore.lib.chemComp.Io module¶
!/O functions for ChemComp handling
- ccpnmodel.ccpncore.lib.chemComp.Io.downloadChemCompInfoFromCcpForge(repository, molType, ccpCode, sourceName=None)[source]¶
Fetch chemComp ‘molType’, ‘ccpCode’ or, if sourceName given, the corresponding chemCompCoord, to local repository ‘repository’ from chemCompServer contexts Returns name of copied file, or None if unsuccessful
- ccpnmodel.ccpncore.lib.chemComp.Io.fetchChemComp(project, molType, ccpCode, download=True, partialLoad=False)[source]¶
get ChemComp corresponding to molType,ccpCode, looking 1) in memory, 2) in Repositories on lookup path, 3) downloading from PDBe ChemComp server. For 3) save new ChemComp in first Repository on PackageLocator lookup path Do 3) only if download==True
partialLoad controls if only the TopObject (default) or the entire file is loaded
copyFile can be set to False to avoid copying file from central archive (good for testing)
Optimised to avoid mass reading.
- ccpnmodel.ccpncore.lib.chemComp.Io.fetchChemCompCoord(project, sourceName, molType, ccpCode, download=True, partialLoad=False)[source]¶
get ChemComp corresponding to molType,ccpCode, looking 1) in memory, 2) in Repositories on lookup path, 3) in allChemCompCoordPath directory, 4) downloading from PDBe ChemComp server. For 3) and 4) save new ChemComp in first Repository on PAckageLocator lookup path Do 4) only if download==True
partialLoad controls if only the TopObject (default) or the entire file is loaded
copyFile can be set to False to avoid copying file from central archive (good for testing)
Optimised to avoid mass reading.
- ccpnmodel.ccpncore.lib.chemComp.Io.findCcpForgeDownloadLink(dirData, fileType, ccpCode, ccpForgeDownloadUrl)[source]¶
Finds the relevant XML file name and download link for the ChemComp(Coord) from the repository directory data off CcpForge. Works by ccpCode only, assuming that info comes from right directory!
- ccpnmodel.ccpncore.lib.chemComp.Io.getCcpForgeUrls(molType, ccpCode, sourceName=None)[source]¶
Creates the URL info for ChemComp(Coord) downloads from CcpForge
ccpnmodel.ccpncore.lib.chemComp.ObsoleteChemComps module¶
ccpnmodel.ccpncore.lib.chemComp.Util module¶
Utility functions for ChemComp handling