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Merge pull request #13 from smartx-usman/master
Add retip tool suit wrappers
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| categories: | ||
| - Metabolomics | ||
| owner: "recetox" | ||
| remote_repository_url: "https://github.com/RECETOX/galaxytools/tree/master/tools/retip" | ||
| homepage_url: "https://github.com/PaoloBnn/Retip" | ||
| type: unrestricted | ||
| auto_tool_repositories: | ||
| name_template: "{{ tool_id }}" | ||
| description_template: "The tool {{ tool_name }} from the Retip tool suite." | ||
| suite: | ||
| name: "suite_retip" | ||
| description: "A suite of Retip (Retention Time Prediction for metabolomics) tools." | ||
| long_description: | | ||
| "Retip is an R package for predicting Retention Time (RT) for small molecules in a | ||
| high pressure liquid chromatography (HPLC) Mass Spectrometry analysis. Retention | ||
| time calculation can be useful in identifying unknowns and removing false positive annotations. |
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| <macros> | ||
| <token name="@TOOL_VERSION@">0.5.4</token> | ||
| <xml name="requirements"> | ||
| <requirements> | ||
| <container type="docker">recetox/retip:@TOOL_VERSION@-recetox0</container> | ||
| </requirements> | ||
| </xml> | ||
| <xml name="citations"> | ||
| <citations> | ||
| <citation type="doi">https://doi.org/10.1021/acs.analchem.9b05765</citation> | ||
| </citations> | ||
| </xml> | ||
| <token name="@HELP@"><![CDATA[ | ||
| Retip is an R package for predicting Retention Time (RT) for small molecules in a high pressure liquid | ||
| chromatography (HPLC) Mass Spectrometry analysis. Retention time calculation can be useful in identifying | ||
| unknowns and removing false positive annotations. It uses five different machine learning algorithms to built a | ||
| stable, accurate and fast RT prediction model: | ||
| - Random Forest: a decision tree algorithms | ||
| - BRNN: Bayesian Regularized Neural Network | ||
| - XGBoost: an extreme Gradient Boosting for tree algorithms | ||
| - lightGBM: a gradient boosting framework that uses tree based learning algorithms. | ||
| - Keras: a high-level neural networks API for Tensorflow | ||
| Retip also includes useful biochemical databases like: BMDB, ChEBI, DrugBank, ECMDB, FooDB, HMDB, KNApSAcK, | ||
| PlantCyc, SMPDB, T3DB, UNPD, YMDB and STOFF. | ||
| **Get started** | ||
| To use Retip, a user needs to prepare a compound retention time library. The input file | ||
| needs compound Name, InChiKey, SMILES code and experimental retention time information for each compound. | ||
| The input must be a CSV file. Retip will use this input file to build a the model and will predict | ||
| retention times for other biochemical databases or an input query list of compounds. It is suggested that | ||
| the file has at least 300 compounds to build a good retention time prediction model. | ||
| ]]> | ||
| </token> | ||
| </macros> |
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| <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' '$input_smiles' 'output.tsv' | ||
| ]]> | ||
| </command> | ||
| <inputs> | ||
| <param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="h5" | ||
| optional="false"/> | ||
| <param name="model_hdf5" label="Select Model.hdf5 Dataset" type="data" format="h5" optional="false"/> | ||
| <param name="input_smiles" label="Select Input Dataset" type="data" format="tabular" optional="false"/> | ||
| </inputs> | ||
| <outputs> | ||
| <data format="tabular" name="output1" label="Predicted RT" from_work_dir="output.tsv"/> | ||
| </outputs> | ||
| <tests> | ||
| <test expect_num_outputs="1"> | ||
| <param name="descr_train" value="descriptors.feather"/> | ||
| <param name="model_hdf5" value="model.hdf5"/> | ||
| <param name="input_smiles" value="input.tsv"/> | ||
| <output name="output1" file="output.tsv" ftype="tabular"/> | ||
| </test> | ||
| </tests> | ||
| <help><![CDATA[ | ||
| .. class:: infomark | ||
| This tool is used for **Retention Time Prediction** on a whole database. | ||
| @HELP@ | ||
| ]]> | ||
| </help> | ||
| <expand macro="citations"/> | ||
| </tool> |
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| <tool id="retip_descriptors" name="Retip chemical descriptors" version="@TOOL_VERSION@+galaxy0"> | ||
| <description>for retention time prediction</description> | ||
| <macros> | ||
| <import>macros.xml</import> | ||
| </macros> | ||
| <expand macro="requirements"/> | ||
| <command detect_errors="exit_code"><![CDATA[ | ||
| /run.sh chemdesc.R '$compounds' 'descriptors.feather' | ||
| ]]> | ||
| </command> | ||
| <inputs> | ||
| <param name="compounds" label="Select Compounds Dataset" type="data" format="tabular" optional="false"/> | ||
| </inputs> | ||
| <outputs> | ||
| <data format="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"/> | ||
| </test> | ||
| </tests> | ||
| <help><![CDATA[ | ||
| .. class:: infomark | ||
| This tool **computes chemical descriptors** with CDK a JAVA based open source project aimed at cheminformatics. | ||
| @HELP@ | ||
| ]]> | ||
| </help> | ||
| <expand macro="citations"/> | ||
| </tool> |
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| <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> | ||
| </macros> | ||
| <expand macro="requirements"/> | ||
| <command detect_errors="exit_code"><![CDATA[ | ||
| /run.sh trainKeras.R '$descr_train' 'model.hdf5' | ||
| ]]> | ||
| </command> | ||
| <inputs> | ||
| <param name="descr_train" label="Select Descriptors.Feather Dataset" type="data" format="h5" | ||
| optional="false"/> | ||
| </inputs> | ||
| <outputs> | ||
| <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 | ||
| This tool uses ALMA mater: Advanced Learning Machine Algorithms to **train models**. | ||
| @HELP@ | ||
| ]]> | ||
| </help> | ||
| <expand macro="citations"/> | ||
| </tool> |
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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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,6 @@ | ||
| 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 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,6 @@ | ||
| 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 |