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Use proper versioning semantics. Add basic tests and associated files…
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…. Modify datatype to use more generic type rather than custom defined type. Use docker image from DockerHub.
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@smartx-usman
smartx-usman committed Sep 22, 2020
1 parent 459f828 commit 0771801
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4 changes: 2 additions & 2 deletions tools/retip/macros.xml
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@@ -1,8 +1,8 @@
<macros>
<token name="@VERSION@">1.0.0</token>
<token name="@TOOL_VERSION@">0.2.1</token>
<xml name="requirements">
<requirements>
<container type="docker">registry.gitlab.ics.muni.cz:443/recetox/mass-spectrometry/retip:@VERSION@</container>
<container type="docker">recetox/retip:@TOOL_VERSION@-recetox0</container>
</requirements>
</xml>
<xml name="citations">
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20 changes: 13 additions & 7 deletions tools/retip/retip_apply.xml
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@@ -1,24 +1,30 @@
<tool id="retip_apply" name="Retip prediction" version="@VERSION@">
<tool id="retip_apply" name="Retip prediction" version="@TOOL_VERSION@+galaxy0">
<description>is retention time predictor for Metabolomics</description>
<macros>
<import>macros.xml</import>
</macros>
<expand macro="requirements"/>
<command detect_errors="exit_code"><![CDATA[
/run.sh spell.R '$descr_train' '$model_hdf5' '$input' 'SMILES'
/run.sh spell.R '$descr_train' '$model_hdf5' '$input_smiles' 'output.tsv'
]]>
</command>

<inputs>
<param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="feather"
<param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="h5"
optional="false"/>
<param name="model_hdf5" label="Select Model.hdf5 Dataset" type="data" format="h5" optional="false"/>
<param name="input" label="Select Input Dataset" type="data" format="tabular" optional="false"/>
<param name="input_smiles" label="Select Input Dataset" type="data" format="tabular" optional="false"/>
</inputs>

<outputs>
<data format="tabular" name="output" label="Predicted RT" from_work_dir="SMILES"/>
<data format="tabular" name="output1" label="Predicted RT" from_work_dir="output.tsv"/>
</outputs>
<tests>
<test expect_num_outputs="1">
<param name="descr_train" value="descriptors.feather"/>
<param name="model_hdf5" value="model.hdf5"/>
<param name="input_smiles" value="input.tsv"/>
<output name="output1" file="output.tsv" ftype="tabular" lines_diff="2"/>
</test>
</tests>
<help><![CDATA[
.. class:: infomark
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12 changes: 8 additions & 4 deletions tools/retip/retip_descriptors.xml
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@@ -1,4 +1,4 @@
<tool id="retip_descriptors" name="Retip chemical descriptors" version="@VERSION@">
<tool id="retip_descriptors" name="Retip chemical descriptors" version="@TOOL_VERSION@+galaxy0">
<description>for retention time prediction</description>
<macros>
<import>macros.xml</import>
Expand All @@ -8,15 +8,19 @@
/run.sh chemdesc.R '$compounds' 'descriptors.feather'
]]>
</command>

<inputs>
<param name="compounds" label="Select Compounds Dataset" type="data" format="tabular" optional="false"/>
</inputs>

<outputs>
<data format="feather" name="output_file1" label="Descriptors.Feather Dataset"
<data format="h5" name="output1" label="Descriptors.Feather Dataset"
from_work_dir="descriptors.feather"/>
</outputs>
<tests>
<test expect_num_outputs="1">
<param name="compounds" value="compounds-small.tsv"/>
<output name="output1" file="descriptors.feather" ftype="h5" lines_diff="2"/>
</test>
</tests>
<help><![CDATA[
.. class:: infomark
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14 changes: 9 additions & 5 deletions tools/retip/retip_train.xml
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@@ -1,4 +1,4 @@
<tool id="retip_train" name="Retip training" version="@VERSION@">
<tool id="retip_train" name="Retip training" version="@TOOL_VERSION@+galaxy0">
<description>the Keras model to predict retention times</description>
<macros>
<import>macros.xml</import>
Expand All @@ -8,15 +8,19 @@
/run.sh trainKeras.R '$descr_train' 'model.hdf5'
]]>
</command>

<inputs>
<param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="feather"
<param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="h5"
optional="false"/>
</inputs>

<outputs>
<data format="h5" name="output_file2" label="Model.hdf5 Dataset" from_work_dir="model.hdf5"/>
<data format="h5" name="output1" label="Model.hdf5 Dataset" from_work_dir="model.hdf5"/>
</outputs>
<tests>
<test expect_num_outputs="1">
<param name="descr_train" value="descriptors.feather"/>
<output name="output1" file="model.hdf5" ftype="h5" lines_diff="2"/>
</test>
</tests>
<help><![CDATA[
.. class:: infomark
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80 changes: 80 additions & 0 deletions tools/retip/test-data/compounds-small.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,80 @@
Name InChIKey SMILES RT
Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C1(O)CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C 6.82
Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O 9.89
Maslinic acid MDZKJHQSJHYOHJ-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O 9.77
Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O 8.94
Ginsenoside Rh3 PHLXREOMFNVWOH-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 7.63
Ginsenoside compound K FVIZARNDLVOMSU-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C 9.51
Ginsenoside F1 XNGXWSFSJIQMNC-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C 6.59
alpha-Hederin KEOITPILCOILGM-UHFFFAOYNA-N CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O 7.96
Ginsenoside Rg5 NJUXRKMKOFXMRX-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 9.63
Ginsenoside F3 HJRVLGWTJSLQIG-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C 6.11
Ginsenoside Rb2 NODILNFGTFIURN-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 6.14
Ginsenoside Rb1 GZYPWOGIYAIIPV-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 5.88
Saikosaponin D KYWSCMDFVARMPN-UHFFFAOYNA-N CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O 8.25
Licoricesaponin H2 LPLVUJXQOOQHMX-UHFFFAOYNA-N CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O 7.03
Saikosaponin C PYJMYPPFWASOJX-UHFFFAOYNA-N CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC54C)C3(C)C)C(O)C2O)C(O)C(O)C1O 6.29
Ginsenoside Ro NFZYDZXHKFHPGA-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O 6.18
Asiaticoside WYQVAPGDARQUBT-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 5.21
Madecassoside BNMGUJRJUUDLHW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 4.88
Chrysanthellin B WNGIVKPPGCCJNP-UHFFFAOYNA-N CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(O)COC4OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5O)C(O)C3O)C2O)C(O)C(O)C1O 5.79
Hederacoside C RYHDIBJJJRNDSX-UHFFFAOYNA-N CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O 5.38
Lyalosidic acid UZLBTLIRYSYTRG-UHFFFAOYNA-N OCC1OC(OC2OC=C(C(CC3=NC=CC4=C3NC3=C4C=CC=C3)C2C=C)C(O)=O)C(O)C(O)C1O 3.72
5(S)-5-carboxystrictosidine LHKZIVMTXZLOTP-UHFFFAOYNA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC1NC(CC2=C1NC1=C2C=CC=C1)C(O)=O 4.13
Thalsimine YWNUNVSMOKMJMG-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN=C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4OC 4.25
Isohernandezine FUZMQNZACIFDBL-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4OC 4.41
3.4,5-Trihydroxystilbene LUKBXSAWLPMMSZ-UHFFFAOYSA-N OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1 5
trans-pterostilbene VLEUZFDZJKSGMX-UHFFFAOYSA-N COC1=CC(C=CC2=CC=C(O)C=C2)=CC(OC)=C1 8.02
E-Resveratrol trimethyl ether GDHNBPHYVRHYCC-UHFFFAOYSA-N COC1=CC=C(C=CC2=CC(OC)=CC(OC)=C2)C=C1 9.6
Triacetyl resveratrol PDAYUJSOJIMKIS-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=CC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1 8.46
trans-piceid HSTZMXCBWJGKHG-UHFFFAOYNA-N OCC1OC(OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O 4.05
Pseudojervine HYDDDNUKNMMWBD-UHFFFAOYNA-N CC1C2NCC(C)CC2OC11CCC2C3CC=C4CC(CCC4(C)C3C(=O)C2=C1C)OC1OC(CO)C(O)C(O)C1O 4.01
Digitonin UVYVLBIGDKGWPX-UHFFFAOYNA-N CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C 6.99
N-Acetylsolasodine JXAZKNVJWYDQJY-UHFFFAOYNA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1C(C)=O 7.36
O-Acetylsolasodine MCQNPWNREVNWDQ-UHFFFAOYNA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1 8.16
Bergenin YWJXCIXBAKGUKZ-UHFFFAOYNA-N COC1=C(O)C2=C(C=C1O)C(=O)OC1C(O)C(O)C(CO)OC21 2.86
Hydrocotarnine XXANNZJIZQTCBP-UHFFFAOYSA-N COC1=C2CN(C)CCC2=CC2=C1OCO2 3.33
(-)-B-Hydrastine JZUTXVTYJDCMDU-UHFFFAOYNA-N COC1=C(OC)C2=C(C=C1)C(OC2=O)C1N(C)CCC2=C1C=C1OCOC1=C2 4.21
4-Aminoantipyrin RLFWWDJHLFCNIJ-UHFFFAOYSA-N CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1 2.76
Vanillin acetate PZSJOBKRSVRODF-UHFFFAOYSA-N COC1=C(OC(C)=O)C=CC(C=O)=C1 5.59
4-Hydroxyquinoline PMZDQRJGMBOQBF-UHFFFAOYSA-N OC1=CC=NC2=C1C=CC=C2 2.93
Schizandrin YEFOAORQXAOVJQ-UHFFFAOYNA-N COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)(O)C(C)C2 7.59
Iso-gamma-fagarine VNBUMBNLPGLBML-UHFFFAOYSA-N COC1=CC=CC2=C1N(C)C1=C(C=CO1)C2=O 5.59
Atractylenolide III FBMORZZOJSDNRQ-UHFFFAOYNA-N CC1=C2CC3C(=C)CCCC3(C)CC2(O)OC1=O 7.91
Amygdalin XUCIJNAGGSZNQT-UHFFFAOYNA-N OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 3.32
Procaine MFDFERRIHVXMIY-UHFFFAOYSA-N CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 2.75
Aristolochic acid B MEEXETVZNQYRSP-UHFFFAOYSA-N OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=CC=CC=C21)[N+]([O-])=O 7.55
Aristolochic acid C NBFGYDJKTHENDP-UHFFFAOYSA-N OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=CC=C(O)C=C21)[N+]([O-])=O 5.96
Gallic acid LNTHITQWFMADLM-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C(O)=C1 2.04
Paeonol UILPJVPSNHJFIK-UHFFFAOYSA-N COC1=CC=C(C(C)=O)C(O)=C1 6.57
Oxyacanthine HGNHIFJNOKGSKI-UHFFFAOYNA-N COC1=CC2=C3C(CC4=CC=C(OC5=CC(CC6N(C)CCC7=CC(OC)=C(OC3=C1OC)C=C67)=CC=C5O)C=C4)N(C)CC2 3.76
Thalsimidine CLDCTFPNFRITPI-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C(O)C(OC)=C(OC)C(OC5=C(OC)C=C6CCN=C(CC7=CC=C(OC1=C2)C=C7)C6=C5)=C34 3.96
(S.S)-(+)-Tetrandrine WVTKBKWTSCPRNU-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4 4,19
Seco-isolariciresinol diglucoside SBVBJPHMDABKJV-UHFFFAOYNA-N COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 3.67
Enterolactone HVDGDHBAMCBBLR-UHFFFAOYNA-N OC1=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=CC=C1 6.18
Matairesinol MATGKVZWFZHCLI-UHFFFAOYNA-N COC1=CC(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O 5.96
Arctigenin NQWVSMVXKMHKTF-UHFFFAOYNA-N COC1=CC=C(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)C=C1OC 6.63
Enterodiol DWONJCNDULPHLV-UHFFFAOYNA-N OCC(CC1=CC(O)=CC=C1)C(CO)CC1=CC(O)=CC=C1 5.26
Secoisolariciresinol PUETUDUXMCLALY-UHFFFAOYNA-N COC1=CC(CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O 4.76
Justicidin G VINGQMQXGDIELG-UHFFFAOYSA-N COC1=C2OCOC2=CC2=C(C3=C(C=C12)C(=O)OC3)C1=CC2=C(OCO2)C=C1 8.93
Jusmicranthin ethyl ether JJXCEOLNFSCNNE-UHFFFAOYNA-N CCOC1OC(=O)C2=C1C(C1=CC3=C(OCO3)C=C1)=C1C3=C(OCO3)C=CC1=C2 8.82
Carbazochrome sulfonate OZCACMPSTYQSMM-UHFFFAOYNA-N CN1C(CC2=CC(=NNC(O)=N)C(=O)C=C12)S(O)(=O)=O 2.69
Gelsenicine BIGABVPVCRHEES-UHFFFAOYNA-N CCC1=NC2CC3(C4CC1C2CO4)C(=O)N(OC)C1=C3C=CC=C1 3.99
Gramine OCDGBSUVYYVKQZ-UHFFFAOYSA-N CN(C)CC1=CNC2=CC=CC=C12 3.06
Koumine VTLYEMHGPMGUOT-UHFFFAOYNA-N CN1CC2(C=C)C3CC4OCC3C1CC21C4=NC2=CC=CC=C12 3.58
Gardneramine RIMDDIPKIZTBHU-UHFFFAOYNA-N COCC=C1CN2C3CC45C2CC1C3COC4=NC1=C5C(OC)=C(OC)C=C1OC 3.82
Gentiopicroside DUAGQYUORDTXOR-UHFFFAOYNA-N OCC1OC(OC2OC=C3C(=O)OCC=C3C2C=C)C(O)C(O)C1O 3.44
Swertiamarin HEYZWPRKKUGDCR-UHFFFAOYNA-N OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O 3.2
1-Isothiocyanato-4-(methylsulfinyl)-butane SUVMJBTUFCVSAD-UHFFFAOYNA-N CS(=O)CCCCN=C=S 3.69
1-Methylsulfinylbutenyl isothiocyante QKGJFQMGPDVOQE-UHFFFAOYNA-N CS(=O)C=CCCN=C=S 3.77
7-Methylsulfenylheptyl isothiocyanate LDIRGNDMTOGVRB-UHFFFAOYSA-N CSCCCCCCCN=C=S 9.19
Ginkgolide B SQOJOAFXDQDRGF-UHFFFAOYNA-N CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 5.36
Ginkgolide C AMOGMTLMADGEOQ-UHFFFAOYNA-N CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O 4.33
Gossypetin-8-C-glucoside SJRXVLUZMMDCNG-UHFFFAOYNA-N OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O 4.64
isosakuranetin-7-O-neohesperidoside NLAWPKPYBMEWIR-UHFFFAOYNA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O 5.42
isosakuranetin-7-O-rutinoside RMCRQBAILCLJGU-UHFFFAOYNA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1 5.33
Icariin TZJALUIVHRYQQB-UHFFFAOYNA-N COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O 5.43
Kaempferol-3-O-robinoside-7-O-rhamnoside PEFASEPMJYRQBW-UHFFFAOYNA-N CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(OC5OC(C)C(O)C(O)C5O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O 3.55
Myricetin-3-O-xyloside SBEOEJNITMVWLK-UHFFFAOYNA-N OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O 3.9
Quercetin-3-O-vicianoside YNMFDPCLPIMRFD-UHFFFAOYNA-N OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O 3.7
Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha UYVBMGULWGRDQT-UHFFFAOYNA-N CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O 3.98
Binary file added tools/retip/test-data/descriptors.feather
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6 changes: 6 additions & 0 deletions tools/retip/test-data/input.tsv
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Name InChIKey SMILES
Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C1(O)CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C
Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O
Maslinic acid MDZKJHQSJHYOHJ-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O
Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O
Ginsenoside Rh3 PHLXREOMFNVWOH-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
Binary file added tools/retip/test-data/model.hdf5
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6 changes: 6 additions & 0 deletions tools/retip/test-data/output.tsv
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Name InChIKey SMILES RTP
Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C2(O)CCC3C4C5OC5C6(O)CC=CC(=O)C6(C)C4CCC23C 5.61
Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O 8.24
Maslinic acid MDZKJHQSJHYOHJ-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O 8.31
Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O 7.23
Ginsenoside Rh3 PHLXREOMFNVWOH-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC23C 7.57

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