public String getFeatureValuesFilePath(CompoundPropertySet cps) {
String enc =
(clusteringData != null && cps.isSensitiveTo3D())
? (getEncodedSettings(clusteringData.getThreeDBuilder()) + ".")
: "";
return Settings.destinationFile(dataset, enc + cps.getNameIncludingParams());
}
public String getSmartsMatchesFilePath(
MatchEngine matchEngine, List<ListedFragmentProperty> fragments) {
String allSmartsStrings = "";
for (ListedFragmentProperty fragment : fragments) allSmartsStrings += fragment.getSmarts();
String enc = StringUtil.getMD5(matchEngine + allSmartsStrings);
return Settings.destinationFile(dataset, enc + ".matches.csv");
}
public String getAlignResultsPerClusterFilePath(int clusterIndex, String params) {
return Settings.destinationFile(
dataset,
getEncodedSettingsIncludingFeatures(clusteringData.getDatasetClusterer())
+ "."
+ StringUtil.getMD5(clusterIndex + params)
+ ".cluster");
}
public String getEmbeddingResultsFilePath(String extension) {
if (clusteringData.getThreeDEmbedder() == null) throw new IllegalStateException();
return Settings.destinationFile(
dataset,
getEncodedSettingsIncludingFeatures(clusteringData.getThreeDEmbedder())
+ ".embed."
+ extension);
}
public String getAlignSDFilePath() {
if (clusteringData.getDatasetClusterer() == null || clusteringData.getThreeDAligner() == null)
throw new IllegalStateException();
return Settings.destinationFile(
dataset,
getEncodedSettingsIncludingFeatures(
clusteringData.getDatasetClusterer(), clusteringData.getThreeDAligner())
+ ".align.sdf");
}
public String get3DBuilderSDFilePath(ThreeDBuilder builder) {
if (clusteringData != null
&& clusteringData.getThreeDBuilder() != null
&& clusteringData.getThreeDBuilder() != builder)
throw new IllegalStateException(
"set appropriate builder, already set "
+ clusteringData.getThreeDBuilder()
+ " != "
+ builder);
return Settings.destinationFile(dataset, getEncodedSettings(builder) + ".3d.sdf");
}
public String getClusterAssignmentFilePath() {
if (clusteringData.getDatasetClusterer() == null) throw new IllegalStateException();
return Settings.destinationFile(
dataset,
getEncodedSettingsIncludingFeatures(clusteringData.getDatasetClusterer()) + ".cluster");
}
public String getFeatureTableFilePath(String extension) {
return Settings.destinationFile(
dataset, getEncodedSettingsIncludingFeatures() + ".features." + extension);
}
public String getAppDomainValuesFilePath(AppDomainComputer app, String param) {
return Settings.destinationFile(
dataset, getEncodedSettingsIncludingFeatures(app) + "." + param);
}