From 066dee09478c87c83951c15cced72e604fb9db3d Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Tue, 22 Nov 2011 14:06:34 +0100 Subject: Added ambit_descriptors.yaml --- ambit_descriptors.yaml | 124 +++++++++++++++++++++++++++++++++++++++++++++++++ opentox-ruby.sh | 1 + 2 files changed, 125 insertions(+) create mode 100644 ambit_descriptors.yaml diff --git a/ambit_descriptors.yaml b/ambit_descriptors.yaml new file mode 100644 index 0000000..19e66f9 --- /dev/null +++ b/ambit_descriptors.yaml @@ -0,0 +1,124 @@ +--- +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LengthOverBreadthDescriptor: + :category: "geometrical" + :name: "Length Over Breadth" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor: + :category: "topological" + :name: "Kier & Hall SMARTS" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptor: + :category: "topological" + :name: "Fragment Complexity" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.APolDescriptor: + :category: "electronic" + :name: "Atomic Polarizabilities" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LargestChainDescriptor: + :category: "constitutional" + :name: "Largest Chain" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor: + :category: "topological" + :name: "Chi Path Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.PetitjeanNumberDescriptor: + :category: "topological" + :name: "Petitjean Number" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LongestAliphaticChainDescriptor: + :category: "constitutional" + :name: "Longest Aliphatic Chain" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.KappaShapeIndicesDescriptor: + :category: "topological" + :name: "Kier and Hall kappa molecular shape indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AromaticBondsCountDescriptor: + :category: "constitutional" + :name: "Aromatic Bonds Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor: + :category: "electronic" + :name: "Charged Partial Surface Areas" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.VAdjMaDescriptor: + :category: "topological" + :name: "Vertex adjacency information magnitude" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass: + :category: "topological" + :name: "Moreau-Broto Autocorrelation (mass) descriptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptor: + :category: "constitutional" + :name: "Lipinski's Rule of Five" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor: + :category: "geometrical" + :name: "Gravitational Index" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor: + :category: "topological" + :name: "Wiener Numbers" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor: + :category: "topological" + :name: "Chi Path-Cluster Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AtomCountDescriptor: + :category: "constitutional" + :name: "Atoms Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor: + :category: "geometrical" + :name: "Moments of Inertia" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor: + :category: "topological" + :name: "Carbon Types" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability: + :category: "topological" + :name: "Moreau-Broto Autocorrelation (polarizability) descriptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.EccentricConnectivityIndexDescriptor: + :category: "topological" + :name: "Eccentric Connectivity Index" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor: + :category: "hybrid" + :name: "BCUT" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AromaticAtomsCountDescriptor: + :category: "constitutional" + :name: "Aromatic Atoms Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor: + :category: "hybrid" + :name: "WHIM" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor: + :category: "constitutional" + :name: "ALogP" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.XLogPDescriptor: + :category: "constitutional" + :name: "XLogP" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.PetitjeanShapeIndexDescriptor: + :category: "topological" + :name: "Petitjean Number" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor: + :category: "topological" + :name: "Molecular Distance Edge" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor: + :category: "topological" + :name: "Chi Chain Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.BondCountDescriptor: + :category: "constitutional" + :name: "Bonds Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptor: + :category: "constitutional" + :name: "Mannhold LogP" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.BPolDescriptor: + :category: "electronic" + :name: "Bond Polarizabilities" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge: + :category: "topological" + :name: "Moreau-Broto Autocorrelation (charge) descriptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ZagrebIndexDescriptor: + :category: "topological" + :name: "Zagreb Index" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor: + :category: "topological" + :name: "Chi Cluster Indices" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.RotatableBondsCountDescriptor: + :category: "constitutional" + :name: "Rotatable Bonds Count" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.TPSADescriptor: + :category: "topological" + :name: "Topological Polar Surface Area" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.HBondDonorCountDescriptor: + :category: "electronic" + :name: "Hydrogen Bond Donors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.HBondAcceptorCountDescriptor: + :category: "electronic" + :name: "Hydrogen Bond Acceptors" +http://apps.ideaconsult.net:8080/ambit2/algorithm/org.openscience.cdk.qsar.descriptors.molecular.LargestPiSystemDescriptor: + :category: "constitutional" + :name: "Largest Pi Chain" diff --git a/opentox-ruby.sh b/opentox-ruby.sh index ec7f5c2..d53d5ba 100755 --- a/opentox-ruby.sh +++ b/opentox-ruby.sh @@ -73,6 +73,7 @@ $GIT checkout aa-$OT_INSTALL.yaml >>$LOG 2>&1 cmd="sed -e \"s,SERVERNAME,$servername,;s,ESCAPEDSERVER,$escapedserver,;s,LOGGER,$logger,;s,AA,$aa,;s,WWW_DEST,$WWW_DEST,;s,NGINX_PORT,$NGINX_PORT,;s,OHM_PORT,$OHM_PORT,\" production.yaml > $HOME/.opentox/config/production.yaml" && run_cmd "$cmd" "Config 1" cmd="sed -e \"s,SERVERNAME,$servername,;s,ESCAPEDSERVER,$escapedserver,;s,LOGGER,$logger,;s,AA,$aa,;s,WWW_DEST,$WWW_DEST,;s,NGINX_PORT,$NGINX_PORT,;s,OHM_PORT,$OHM_PORT,\" aa-$OT_INSTALL.yaml >> $HOME/.opentox/config/production.yaml" && run_cmd "$cmd" "Config 2" +cmd="cp ambit_descriptors.yaml $HOME/.opentox/config/" && run_cmd "$cmd" "Ambit" if [ "$OT_BRANCH" = "development" ] || expr match "$OT_BRANCH" "release"; then mkdir -p $WWW_DEST/opentox >>$LOG 2>&1 -- cgit v1.2.3