From d2cc5091c523a2de07e5d46c2192ea407d8a6155 Mon Sep 17 00:00:00 2001 From: Stefan Verhoeven Date: Fri, 2 Dec 2016 17:57:02 +0100 Subject: [PATCH] Allow proteins to be in mol2 format Also used pdb with corrected secondary structure in KNIME example and test workflow. To run test workflow successfully enable ui harness. Fixes #14 --- CHANGELOG.md | 1 + ...olviewer-ligands-and-proteins-example.knwf | Bin 64341 -> 64387 bytes .../LigandsAndProteinsViewerDialog.java | 5 +- .../LigandsAndProteinsViewerFactory.xml | 4 +- .../LigandsAndProteinsViewerModel.java | 3 +- tests/pom.xml | 1 + tests/src/knime/molviewer-test/.savedWithData | 2 +- .../settings.xml | 4 +- .../settings.xml | 76 ++++++++ .../settings.xml | 4 +- .../PDB Loader (#12)/port_1/data.xml | 42 ++--- .../PDB Loader (#12)/port_1/data.zip | Bin 23138 -> 23188 bytes .../PDB Loader (#12)/port_1/spec.xml | 72 ++++---- .../PDB Loader (#12)/settings.xml | 124 ++++++------- .../Table Creator (#13)/port_1/data.xml | 10 +- .../Table Creator (#13)/port_1/data.zip | Bin 694 -> 663 bytes .../Table Creator (#13)/port_1/spec.xml | 50 +++--- .../Table Creator (#13)/settings.xml | 164 +++++++++--------- tests/src/knime/molviewer-test/workflow.knime | 40 ++++- 19 files changed, 355 insertions(+), 247 deletions(-) create mode 100644 tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#27)/settings.xml diff --git a/CHANGELOG.md b/CHANGELOG.md index db8ef10..3a5014a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,6 +7,7 @@ The file is formatted as described on http://keepachangelog.com/. ## Changed +* Allow proteins to be in mol2 format (#14) * Switched from 3Dmol to NGL (https://github.com/3D-e-Chem/molviewer-tsx/issues/4) ## [0.1.4] - 2016-11-25 diff --git a/examples/molviewer-ligands-and-proteins-example.knwf b/examples/molviewer-ligands-and-proteins-example.knwf index ec4a31b9488b9173631783f14349c6887326941a..e501520387ce8c5bfd9f43909f81b587d170a869 100755 GIT binary patch delta 52649 zcmV(?K-a(3_5*|W0}W710|XQR2nYxO`HX^-L&REtI1s(>uMl)7c7aNk?8G10dW)^? z07m1Wh?Al>fucq>Hxwz5lt23Gmy#8&O^Z&N+g{>8ocHFY(PlD+1L&J zz;%FOo)ESgyHAg|-q8L0*KeONXDL}Z+L+0)yH+Z{>2$W+t^dqO20j<7PB#dKonX}Y zvACOmRMzgn{AMS~31r)Qu@6h*C0;{@Ji??x41-2VawDsccN`;C345DIr`4=Ej!Hlj 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zuOMuB@U4!l3(!1o0&lhd?^T6Z+Cw5}qsjPRyZmkt)Byea}d$dW%+SPatb)LZ32Xn zm=3_BbM5gb2cH3JQw6-H|Ml_c3v#@Rx6gwC!NIwijoZu+Lci}n7x<}#g1vWn|Lz|x C#TDiN diff --git a/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerDialog.java b/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerDialog.java index a6ddf3f..7464eb5 100644 --- a/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerDialog.java +++ b/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerDialog.java @@ -33,7 +33,7 @@ protected LigandsAndProteinsViewerDialog() { addDialogComponent(new DialogComponentColumnNameSelection( new SettingsModelString(LigandsAndProteinsViewerModel.CFGKEY_LIGAND, null), - "Column with SDF formatted molecules", LigandsAndProteinsViewerModel.LIGAND_PORT, SdfValue.class, + "Column with SDF or Mol2 formatted molecules", LigandsAndProteinsViewerModel.LIGAND_PORT, SdfValue.class, Mol2Value.class)); addDialogComponent(new DialogComponentColumnNameSelection( @@ -44,7 +44,8 @@ protected LigandsAndProteinsViewerDialog() { addDialogComponent(new DialogComponentColumnNameSelection( new SettingsModelString(LigandsAndProteinsViewerModel.CFGKEY_PROTEIN, null), - "Column with PDB formatted molecules", LigandsAndProteinsViewerModel.PROTEIN_PORT, PdbValue.class)); + "Column with PDB or Mol2 formatted molecules", LigandsAndProteinsViewerModel.PROTEIN_PORT, PdbValue.class, + Mol2Value.class)); addDialogComponent(new DialogComponentColumnNameSelection( new SettingsModelColumnName(LigandsAndProteinsViewerModel.CFGKEY_PROTEIN_LABEL, null), diff --git a/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerFactory.xml b/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerFactory.xml index 643163c..f5269a8 100644 --- a/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerFactory.xml +++ b/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerFactory.xml @@ -23,14 +23,14 @@ - + Table containing Ligands in SDF or Mol2 format - Table containing Proteins in PDB format + Table containing Proteins in PDB or Mol2 format Display web browser launcher diff --git a/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerModel.java b/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerModel.java index b45ad24..03a932e 100644 --- a/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerModel.java +++ b/plugin/src/main/java/nl/esciencecenter/e3dchem/knime/molviewer/ligandsandproteins/LigandsAndProteinsViewerModel.java @@ -148,7 +148,8 @@ protected void reset() { protected DataTableSpec[] configure(final DataTableSpec[] inSpecs) throws InvalidSettingsException { isCompatibleLambda compatibleLigand = (DataColumnSpec s) -> s.getType().isCompatible(SdfValue.class) || s.getType().isCompatible(Mol2Value.class); - isCompatibleLambda compatibleProtein = (DataColumnSpec s) -> s.getType().isCompatible(PdbValue.class); + isCompatibleLambda compatibleProtein = (DataColumnSpec s) -> s.getType().isCompatible(PdbValue.class) + || s.getType().isCompatible(Mol2Value.class); // as PDB, SDF and Mol2 are also string compatible exclude them for // label isCompatibleLambda compatibleLabel = (DataColumnSpec s) -> s.getType().isCompatible(StringValue.class) diff --git a/tests/pom.xml b/tests/pom.xml index 8792aa2..e4c623b 100644 --- a/tests/pom.xml +++ b/tests/pom.xml @@ -18,6 +18,7 @@ tycho-surefire-plugin ${tycho.version} + true ${tycho.test.jvmArgs} diff --git a/tests/src/knime/molviewer-test/.savedWithData b/tests/src/knime/molviewer-test/.savedWithData index 732715c..c74fc22 100644 --- a/tests/src/knime/molviewer-test/.savedWithData +++ b/tests/src/knime/molviewer-test/.savedWithData @@ -1,4 +1,4 @@ Do not delete this file! This file serves to indicate that the workflow was written as part of the usual save routine (not exported). -Workflow was last saved by user verhoes on Fri Nov 25 13:30:08 CET 2016 \ No newline at end of file +Workflow was last saved by user verhoes on Fri Dec 02 17:48:25 CET 2016 \ No newline at end of file diff --git a/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#20)/settings.xml b/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#20)/settings.xml index 89f2280..c4c7675 100644 --- a/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#20)/settings.xml +++ b/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#20)/settings.xml @@ -59,11 +59,11 @@ - + - + diff --git a/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#27)/settings.xml b/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#27)/settings.xml new file mode 100644 index 0000000..4d3277c --- /dev/null +++ b/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#27)/settings.xml @@ -0,0 +1,76 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#4)/settings.xml b/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#4)/settings.xml index 8a66d0f..40cd376 100644 --- a/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#4)/settings.xml +++ b/tests/src/knime/molviewer-test/Ligands and Proteins Viewer (#4)/settings.xml @@ -59,11 +59,11 @@ - + - + diff --git a/tests/src/knime/molviewer-test/PDB Loader (#12)/port_1/data.xml b/tests/src/knime/molviewer-test/PDB Loader (#12)/port_1/data.xml index 316d3df..43ab5eb 100644 --- a/tests/src/knime/molviewer-test/PDB Loader (#12)/port_1/data.xml +++ b/tests/src/knime/molviewer-test/PDB Loader (#12)/port_1/data.xml @@ -1,22 +1,22 @@ - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + 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