diff options
author | davor <vorgrimmlerdavid@gmx.de> | 2012-09-05 16:00:53 +0200 |
---|---|---|
committer | davor <vorgrimmlerdavid@gmx.de> | 2012-09-05 16:00:53 +0200 |
commit | c8998b38bbd98f3cf992c455efac863758d02446 (patch) | |
tree | 25e7321472987ff67d866614bdd1abc678b7dfed | |
parent | 88b8fa68f6f9bde955f1e7422e6ad1211a00cf81 (diff) | |
parent | 39f5502f3b38e7f26fedce427a89681eee21651c (diff) |
Merge branch 'development' of https://github.com/opentox/install into development
-rw-r--r-- | ambit_descriptors.yaml | 124 | ||||
-rwxr-xr-x | config.sh | 1 | ||||
-rw-r--r-- | debian.list | 3 | ||||
-rwxr-xr-x | install | 3 | ||||
-rwxr-xr-x | openbabel-install | 47 | ||||
-rw-r--r-- | pc_descriptors.yaml | 432 | ||||
-rw-r--r-- | ubuntu.list | 2 | ||||
-rwxr-xr-x | utils.sh | 17 |
8 files changed, 487 insertions, 142 deletions
diff --git a/ambit_descriptors.yaml b/ambit_descriptors.yaml deleted file mode 100644 index 1e2c347..0000000 --- a/ambit_descriptors.yaml +++ /dev/null @@ -1,124 +0,0 @@ ---- -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: "cpsa" - :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" @@ -41,7 +41,6 @@ RASQAL_VER="rasqal-$RASQAL_NUM_VER" OB_DEST="$OT_PREFIX/$OB_VER" OB_DEST_BINDINGS="$OT_PREFIX/openbabel-ruby-install" RUBY_DWL="http://ftp.ruby-lang.org/pub/ruby/1.9" -RUBY_DIR="$HOME/.rbenv/versions/$RUBY_NUM_VER" RAPTOR2_DWL="$REDLAND_DWL/source/$RAPTOR2_VER.tar.gz" RASQAL_DWL="$REDLAND_DWL/source/$RASQAL_VER.tar.gz" REDLAND_DEB="$REDLAND_DWL/binaries/$OT_DIST/unstable" diff --git a/debian.list b/debian.list index 73be6d9..b10234d 100644 --- a/debian.list +++ b/debian.list @@ -6,10 +6,9 @@ cmake install curl install libavahi-glib-dev install libavahi-client-dev install +libcairo2-dev install libglib2.0-dev install libgsl0-dev install -libopenbabel4 install -libopenbabel-dev install libopenssl-ruby install libpcre3-dev install libraptor1-dev install @@ -41,6 +41,7 @@ echo [ -f $OT_DEFAULT_CONF ] || (cmd="echo '\$aa = { :uri => nil }' > $OT_DEFAULT_CONF" && run_cmd "$cmd" "default.rb => $HOME/.opentox/config") . ./base-install # Debian specific; disable this for others. +./openbabel-install # Download, compile and build openbabel. Install to OT_PREFIX ./raptor2-install # Download, compile and build raptor2. Install to OT_PREFIX. ./rasqal-install # Download, compile and build rasqal. Install to OT_PREFIX. ./4store-install # Download, compile and build 4store. Install to OT_PREFIX. @@ -56,7 +57,7 @@ if ! grep "rbenv" $OT_UI_CONF >/dev/null 2>&1 ; then echo 'if ! echo "$PATH" | grep "$HOME/.rbenv/bin">/dev/null 2>&1; then export PATH="$HOME/.rbenv/bin:$PATH"; eval "$(rbenv init -)"; fi' >> $OT_UI_CONF fi -[ -f $HOME/.opentox/config/ambit_descriptors.yaml ] || (cmd="cp ambit_descriptors.yaml $HOME/.opentox/config/" && run_cmd "$cmd" "Ambit keys file") +[ -f $HOME/.opentox/config/pc_descriptors.yaml ] || (cmd="cp pc_descriptors.yaml $HOME/.opentox/config/" && run_cmd "$cmd" "Pc descriptor file") [ -f $HOME/.opentox/config/jl_keys.yaml ] || (cmd="cp jl_keys.yaml $HOME/.opentox/config/" && run_cmd "$cmd" "Joelib keys file") [ -f $OT_TOOLS_CONF ] || (cmd="cp ot-tools-user.sh $OT_TOOLS_CONF" && run_cmd "$cmd" "ot-tools.sh => $HOME/.opentox)") diff --git a/openbabel-install b/openbabel-install new file mode 100755 index 0000000..5f183c5 --- /dev/null +++ b/openbabel-install @@ -0,0 +1,47 @@ +#!/bin/sh + +# Installs 4store on Debian and compatible systems. +# Author: Andreas Maunz + +DIR=`pwd` + +# Boot +. ./utils.sh || (echo "Utils could not be loaded, check opentox-ui.sh." 1>&2 && exit 1) +SELF=$(basename $0 -install) +check_log $SELF +[ "`id -u`" = "0" ] && echo "This script must not be run as root" 1>&2 && exit 1 +check_utils "wget cmake tar" + +# Build +cd $OT_PREFIX/tmp/ +mkdir $SELF 2>/dev/null +cd $SELF +cmd="$WGET http://downloads.sourceforge.net/project/openbabel/openbabel/$OB_NUM_VER/openbabel-$OB_NUM_VER.tar.gz" && run_cmd "$cmd" "Download" +cmd="$TAR zxf $OB_VER.tar.gz $OB_VER" && run_cmd "$cmd" "Unpack" +mkdir build 2>/dev/null +cd build +cmd="$CMAKE ../$OB_VER -DCMAKE_INSTALL_PREFIX=$OB_DEST" && run_cmd "$cmd" "Cmake" +cmd="make -j2" && run_cmd "$cmd" "Make" +cmd="make install" && run_cmd "$cmd" "Make Install" + +# Config +if [ ! -f "$OB_CONF" ]; then + echo "if echo \"\$PATH\" | grep -v \"$OB_DEST\">/dev/null 2>&1; then export PATH=\"$OB_DEST/bin:\$PATH\"; fi" >> "$OB_CONF" + echo "if echo \"\$PKG_CONFIG_PATH\" | grep -v \"$OB_DEST/lib/pkgconfig\">/dev/null 2>&1; then export PKG_CONFIG_PATH=\"$OB_DEST/lib/pkgconfig:\$PKG_CONFIG_PATH\"; fi" >> "$OB_CONF" + echo "if echo \"\$LD_LIBRARY_PATH\" | grep -v \"$OB_DEST\">/dev/null 2>&1; then export LD_LIBRARY_PATH=\"$OB_DEST/lib:\$LD_LIBRARY_PATH\"; fi" >> "$OB_CONF" + echo "if ! [ -d \"$OB_DEST\" ]; then echo \"\$0: '$OB_DEST' is not a directory!\"; fi" >> "$OB_CONF" + echo "if [ -z \"\$BABEL_LIBDIR\" ]; then export BABEL_LIBDIR=\"$OB_DEST/lib/openbabel/$OB_NUM_VER\"; fi" >> "$OB_CONF" + echo "if ! [ -d \"\$BABEL_LIBDIR\" ]; then echo \"\$0: '\$BABEL_LIBDIR' is not a directory!\"; fi" >> "$OB_CONF" + echo "if [ -z \"\$BABEL_DATADIR\" ]; then export BABEL_DATADIR=\"$OB_DEST/share/openbabel/$OB_NUM_VER\"; fi" >> "$OB_CONF" + echo "if ! [ -d \"\$BABEL_DATADIR\" ]; then echo \"\$0: '\$BABEL_DATADIR' is not a directory!\"; fi" >> "$OB_CONF" + + echo "Openbabel configuration has been stored in '$OB_CONF'." + if ! grep "$OB_CONF" $OT_UI_CONF >/dev/null 2>&1 ; then + echo ". \"$OB_CONF\"" >> $OT_UI_CONF + fi +fi + +notify + +# return to wd +cd $DIR diff --git a/pc_descriptors.yaml b/pc_descriptors.yaml new file mode 100644 index 0000000..e6fd7df --- /dev/null +++ b/pc_descriptors.yaml @@ -0,0 +1,432 @@ +--- + +# cdk + +LengthOverBreadthDescriptor: + :pc_type: "geometrical" + :lib: "cdk" + :name: "Length Over Breadth" + +KierHallSmartsDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Kier & Hall SMARTS" + +FragmentComplexityDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Fragment Complexity" + +APolDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Atomic Polarizabilities" + +LargestChainDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Largest Chain" + +ChiPathDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Path Indices" + +PetitjeanNumberDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Petitjean Number" + +LongestAliphaticChainDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Longest Aliphatic Chain" + +KappaShapeIndicesDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Kier and Hall kappa molecular shape indices" + +AromaticBondsCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Aromatic Bonds Count" + +CPSADescriptor: + :pc_type: "cpsa" + :lib: "cdk" + :name: "Charged Partial Surface Areas" + +VAdjMaDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Vertex adjacency information magnitude" + +AutocorrelationDescriptorMass: + :pc_type: "topological" + :lib: "cdk" + :name: "Moreau-Broto Autocorrelation (mass) descriptors" + +RuleOfFiveDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Lipinski's Rule of Five" + +GravitationalIndexDescriptor: + :pc_type: "geometrical" + :lib: "cdk" + :name: "Gravitational Index" + +WienerNumbersDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Wiener Numbers" + +ChiPathClusterDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Path-Cluster Indices" + +AtomCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Atoms Count" + +MomentOfInertiaDescriptor: + :pc_type: "geometrical" + :lib: "cdk" + :name: "Moments of Inertia" + +CarbonTypesDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Carbon Types" + +AutocorrelationDescriptorPolarizability: + :pc_type: "topological" + :lib: "cdk" + :name: "Moreau-Broto Autocorrelation (polarizability) descriptors" + +EccentricConnectivityIndexDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Eccentric Connectivity Index" + +BCUTDescriptor: + :pc_type: "hybrid" + :lib: "cdk" + :name: "BCUT" + +AromaticAtomsCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Aromatic Atoms Count" + +WHIMDescriptor: + :pc_type: "hybrid" + :lib: "cdk" + :name: "WHIM" + +ALOGPDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "ALogP" + +XLogPDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "XLogP" + +PetitjeanShapeIndexDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Petitjean Number" + +MDEDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Molecular Distance Edge" + +ChiChainDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Chain Indices" + +BondCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Bonds Count" + +MannholdLogPDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Mannhold LogP" + +BPolDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Bond Polarizabilities" + +AutocorrelationDescriptorCharge: + :pc_type: "topological" + :lib: "cdk" + :name: "Moreau-Broto Autocorrelation (charge) descriptors" + +ZagrebIndexDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Zagreb Index" + +ChiClusterDescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Chi Cluster Indices" + +RotatableBondsCountDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Rotatable Bonds Count" + +TPSADescriptor: + :pc_type: "topological" + :lib: "cdk" + :name: "Topological Polar Surface Area" + +HBondDonorCountDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Hydrogen Bond Donors" + +HBondAcceptorCountDescriptor: + :pc_type: "electronic" + :lib: "cdk" + :name: "Hydrogen Bond Acceptors" + +LargestPiSystemDescriptor: + :pc_type: "constitutional" + :lib: "cdk" + :name: "Largest Pi Chain" + + +# joelib + + +HBA2: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Acceptors 2" +MolarRefractivity: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Molar Refractivity" +KierShape3: + :pc_type: "topological" + :lib: "joelib" + :name: "Kier Shape 3" +SO2Groups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "SO2 Groups" +MolecularWeight: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Molecular Weight" +LogP: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Log P" +OSOGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "OSO Groups" +AromaticOHGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Aromatic OH Groups" +AromaticBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Aromatic Bonds" +AcidicGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Acidic Groups" +GraphShapeCoefficient: + :pc_type: "topological" + :lib: "joelib" + :name: "Graph Shape Coefficient" +GeometricalShapeCoefficient: + :pc_type: "topological" + :lib: "joelib" + :name: "Geometrical Shape Coefficient" +ZagrebIndex1: + :pc_type: "topological" + :lib: "joelib" + :name: "Zagreb Index1" +TopologicalRadius: + :pc_type: "topological" + :lib: "joelib" + :name: "Topological Radius" +GeometricalDiameter: + :pc_type: "geometrical" + :lib: "joelib" + :name: "Geometrical Diameter" +FractionRotatableBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Fraction Rotatable Bonds" +NumberOfAtoms: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Number Of Atoms" +HeteroCycles: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Hetero Cycles" +RotatableBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Rotatable Bonds" +BasicGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Basic Groups" +TopologicalDiameter: + :pc_type: "topological" + :lib: "joelib" + :name: "Topological Diameter" +NumberOfBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Number Of Bonds" +NO2Groups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "NO2 Groups" +HBD1: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Donors 1" +AliphaticOHGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Aliphatic OH Groups" +HBD2: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Donors 2" +HydrophobicGroups: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Hydrophobic Groups" +HeavyBonds: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Heavy Bonds" +KierShape1: + :pc_type: "topological" + :lib: "joelib" + :name: "Kier Shape1" +NumberOfHal: + :pc_type: "constitutional" + :lib: "joelib" + :name: "Number Of Halogens" +HBA1: + :pc_type: "electronic" + :lib: "joelib" + :name: "Hydrogen Bond Acceptors 1" +PolarSurfaceArea: + :pc_type: "topological" + :lib: "joelib" + :name: "Polar Surface Area" +KierShape2: + :pc_type: "topological" + :lib: "joelib" + :name: "Kier Shape 2" +GeometricalRadius: + :pc_type: "geometrical" + :lib: "joelib" + :name: "Geometrical Radius" + + +# openbabel +NumAtoms: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of atoms" +NumBonds: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of bonds" +NumHvyAtoms: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of heavy atoms" +NumResidues: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of residues" +NumRotors: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of rotatable bonds" +GetEnergy: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Heat of formation for this molecule (in kcal/mol)" +GetMolWt: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Standard molar mass given by IUPAC atomic masses (amu)" +GetExactMass: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Mass given by isotopes (or most abundant isotope if not specified)" +GetTotalCharge: + :pc_type: "topological" + :lib: "openbabel" + :name: "Total charge" +HBA1: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Number of hydrogen bond acceptors 1 (JoelLib)" +HBA2: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Number of hydrogen bond acceptors 2 (JoelLib)" +HBD: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Number of hydrogen bond donors (JoelLib)" +L5: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Lipinski rule of five" +logP: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Octanol/water partition coefficient" +MR: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Molar refractivity" +MW: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Molecular weight" +nF: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of fluorine atoms" +nHal: + :pc_type: "constitutional" + :lib: "openbabel" + :name: "Number of halogen atoms" +spinMult: + :pc_type: "electronic" + :lib: "openbabel" + :name: "Total spin multiplicity" +TPSA: + :pc_type: "topological" + :lib: "openbabel" + :name: "Topological polar surface area" diff --git a/ubuntu.list b/ubuntu.list index 73be6d9..923759d 100644 --- a/ubuntu.list +++ b/ubuntu.list @@ -8,8 +8,6 @@ libavahi-glib-dev install libavahi-client-dev install libglib2.0-dev install libgsl0-dev install -libopenbabel4 install -libopenbabel-dev install libopenssl-ruby install libpcre3-dev install libraptor1-dev install @@ -79,7 +79,7 @@ install_ruby() { if ! $RBENV versions $RUBY_NUM_VER | grep $RUBY_NUM_VER>/dev/null 2>&1; then [ -d $OT_PREFIX/tmp ] || mkdir -p $OT_PREFIX/tmp && cd $OT_PREFIX/tmp ([ -d $OT_PREFIX/tmp/ruby-$RUBY_NUM_VER ] || $CURL $RUBY_DWL/ruby-$RUBY_NUM_VER.tar.gz 2>/dev/null | $TAR xz) && cd ruby-$RUBY_NUM_VER - cmd="./configure --prefix=$RUBY_DIR" && run_cmd "$cmd" "Configure" + cmd="./configure --prefix=$HOME/.rbenv/versions/$RUBY_NUM_VER" && run_cmd "$cmd" "Configure" cmd="$MAKE -j2" && run_cmd "$cmd" "Make" cmd="$MAKE install" && run_cmd "$cmd" "Install" fi @@ -120,20 +120,13 @@ notify() { echo if ps -o stat= -p $PPID | grep "s" >/dev/null 2>&1; then echo "IMPORTANT: How to configure your system if everything went fine:" - echo "IMPORTANT: ot-tools are supported for bash shell." - echo "IMPORTANT: a) Include '$OT_TOOLS_CONF' in shell startup (e.g. ~/.bashrc)." - echo "IMPORTANT: b) Manually source '$OT_TOOLS_CONF' every time." - echo "IMPORTANT: The command in both cases: '. $OT_TOOLS_CONF'" - echo "IMPORTANT: If you are using another shell please source '$OT_UI_CONF'" - echo "IMPORTANT: NOW would be the best time to configure!" - echo "Visit 'http://opentox.github.com/General/2012/08/09/install-opentox-development-environment/' for further information (e.g. the usage of ot-tools)." - echo - echo "Thank you for your attention." - echo + echo "IMPORTANT: bash shell only: '. $OT_TOOLS_CONF; otconfig' (convenient ot-tools)" + echo "IMPORTANT: other shells: '. $OT_UI_CONF' (no ot-tools available)" + echo "IMPORTANT: More information: 'http://opentox.github.com/General/2012/08/09/install-opentox-development-environment'" + echo "IMPORTANT: Thank you for your attention." fi } - # Force loading configuration from local, if we are installing for the first time if [ -z "$OT_PREFIX" ]; then . ./config.sh |