diff --git a/src/python/pipelines/rdkit/featurestein-generate.test b/src/python/pipelines/rdkit/featurestein-generate.test new file mode 100644 index 0000000..ce3749e --- /dev/null +++ b/src/python/pipelines/rdkit/featurestein-generate.test @@ -0,0 +1,20 @@ +// Automated pipeline test specification. + +[ + + version = 1, + + // Testing featurestein-generate.py + // reading from STDIN and writing to STDOUT + test_featurestein_generate = [ + + command: '''python -m pipelines.rdkit.featurestein-generate + -i ${PIN}/mpro/hits-17.sdf.gz + -f ${POUT}featurestein.p''', + + stderr: [ 'Wrote merged feature map with 69 features as pickle to' ], + + creates: [ 'featurestein.p' ] + ] + +] \ No newline at end of file diff --git a/src/python/pipelines/rdkit/featurestein-score.test b/src/python/pipelines/rdkit/featurestein-score.test new file mode 100644 index 0000000..cc395d2 --- /dev/null +++ b/src/python/pipelines/rdkit/featurestein-score.test @@ -0,0 +1,21 @@ +// Automated pipeline test specification. + +[ + + version = 1, + + // Testing featurestein-score.py + // reading from STDIN and writing to STDOUT + test_featurestein_score = [ + + command: '''python -m pipelines.rdkit.featurestein-score + -i ${PIN}/mpro/poses.sdf.gz + -f ${PIN}/mpro/featurestein.p + -o ${POUT}fstein''', + + stderr: [ 'FeatureMap has 69 features' ], + + creates: [ 'fstein.sdf.gz' ] + ] + +] \ No newline at end of file diff --git a/src/python/pipelines/rdkit/xcos.test b/src/python/pipelines/rdkit/xcos.test new file mode 100644 index 0000000..aaecc6f --- /dev/null +++ b/src/python/pipelines/rdkit/xcos.test @@ -0,0 +1,21 @@ +// Automated pipeline test specification. + +[ + + version = 1, + + // Testing xcos.py + // reading from STDIN and writing to STDOUT + test_xcos = [ + + command: '''python -m pipelines.rdkit.xcos + -i ${PIN}/mpro/poses.sdf.gz + -f ${PIN}/mpro/hits-17.sdf.gz + -o ${POUT}xcos''', + + stderr: [ 'No output format specified - using sdf' ], + + creates: [ 'xcos.sdf.gz' ] + ] + +] \ No newline at end of file