Created
October 5, 2015 01:22
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quick list of TEST endpoints
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aBrandNewMolecule.add("SMILES",smiles); | |
aBrandNewMolecule.add("InChI",igf.getInChIGenerator(molecule).getInchi()); | |
aBrandNewMolecule.add("MOL",swriter.toString()); | |
aBrandNewMolecule.add("MDLV3000",mdlv3000); | |
aBrandNewMolecule.add("MDLV2000",mdlv2000); | |
aBrandNewMolecule.add("SDF",sdf); |
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case "hierarchical": | |
case "hierarchicalmethod": | |
return HierarchicalMethod; | |
case "group": | |
case "groupcontribution": | |
case "groupcontributionmethod": | |
return GroupContributionMethod; | |
case "fda": | |
case "fdamethod": | |
return FDAMethod; | |
case "consensus": | |
return Consensus; | |
case "neighbor": | |
case "nearest": | |
case "nearestneighbor": | |
case "nearestneighbormethod": | |
return NearestNeighborMethod; | |
case "lda": | |
return LDA; | |
case "caesar": | |
case "randomforrest": | |
case "randomforrestcaesar": | |
return RandomForrestCaesar; | |
case "average": | |
log.info("The consensus method is taking an average."); | |
return Consensus; |
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.putAll("MeltingPoint", "MP", "abbrevMeltingPoint", "MeltingPoint", "Melting point") | |
.putAll("FHM_LC50", "LC50", "abbrevFHM_LC50", "FHM_LC50", "Fathead minnow LC50 (96 hr)") | |
.putAll("DM_LC50", "LC50DM", "abbrevDM_LC50", "DM_LC50", "Daphnia magna LC50 (48 hr)") | |
.putAll("TP_IGC50", "IGC50", "abbrevTP_IGC50", "TP_IGC50", "T. pyriformis IGC50 (48 hr)") | |
.putAll("Rat_LD50", "LD50", "abbrevRat_LD50", "Rat_LD50", "Oral rat LD50") | |
.putAll("GA_EC50", "EC50GA", "abbrevGA_EC50", "GA_EC50", "Green algae EC50 (96 hr)") | |
.putAll("BCF", "BCF", "abbrevBCF", "BCF", "Bioaccumulation factor") | |
.putAll("ReproTox", "DevTox", "abbrevReproTox", "ReproTox", "Developmental Toxicity") | |
.putAll("Mutagenicity", "Mutagenicity", "abbrevMutagenicity", "Mutagenicity", "Mutagenicity") | |
.putAll("ER_Binary", "ER_Binary", "abbrevER_Binary", "EstrogenReceptor", "Estrogen Receptor RBA") | |
.putAll("ER_LogRBA", "ER_LogRBA", "abbrevER_LogRBA", "EstrogenReceptorRelativeBindingAffinity", "Estrogen Receptor Binding") | |
.putAll("BoilingPoint", "BP", "abbrevBoilingPoint", "BoilingPoint", "Normal boiling point") | |
.putAll("VaporPressure", "VP", "abbrevVaporPressure", "VaporPressure", "Vapor pressure at 25C") | |
.putAll("Density", "Density", "abbrevDensity", "Density", "Density") | |
.putAll("FlashPoint", "FP", "abbrevFlashPoint", "FlashPoint", "Flash point") | |
.putAll("SurfaceTension", "ST", "abbrevSurfaceTension", "SurfaceTension", "Surface tension at 25C") | |
.putAll("ThermalConductivity", "TC", "abbrevThermalConductivity", "ThermalConductivity", "Thermal conductivity at 25C") | |
.putAll("Viscosity", "Viscosity", "abbrevViscosity", "Viscosity", "Viscosity at 25C") | |
.putAll("WaterSolubility", "WS", "abbrevWaterSolubility", "WaterSolubility", "Water solubility at 25C") | |
.putAll("Descriptors", "Descriptors") | |
.putAll("MOA", "AChE inhibition-Carbamate", "AChE inhibition-Organophosphate", "Narcosis-Ester", "Narcosis-Nonpolar", "Narcosis-Polar", "Neurotoxicity-Organochlorine", "Neurotoxicity-Pyrethroid", "Reactivity", "Uncoupling Oxidative Phosphorylation") | |
.putAll("getIsLogMolarEndpoint", "BoilingPoint", "Density", "FlashPoint", "MeltingPoint", "SurfaceTension", "ThermalConductivity") | |
.putAll("haveSingleModelMethod", "FHM_LC50", "DM_LC50", "BCF", "ReproTox", "ThermalConductivity", "EstrogenReceptor", "EstrogenReceptorRelativeBindingAffinity", "Viscosity") | |
.putAll("haveGroupContributionMethod", "Rat_LD50", "Mutagenicity", "ReproTox") | |
.putAll("getIsBinaryEndpoint", "ReproTox", "Mutagenicity", "EstrogenReceptor") |
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