From 820ab21ddaee334280dd0917843e044dbdd754d2 Mon Sep 17 00:00:00 2001 From: Emma Schymanski Date: Fri, 26 Jul 2024 08:57:39 +0200 Subject: [PATCH 1/2] Added July PubChemLite, June PCL-CCS --- Dockerfile | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/Dockerfile b/Dockerfile index 673c1d4..acf08ec 100644 --- a/Dockerfile +++ b/Dockerfile @@ -65,10 +65,10 @@ RUN cd /vol/file_databases && \ touch COCONUT4MetFrag_april.csv && \ wget -q https://zenodo.org/records/8144127/files/LIPIDMAPS_20230712.csv && \ touch LIPIDMAPS_20230712.csv && \ - wget -q https://zenodo.org/records/11656456/files/PubChemLite_CCSbase_20240531.csv && \ - touch PubChemLite_CCSbase_20240531.csv && \ - wget -q https://zenodo.org/records/12578095/files/PubChemLite_exposomics_20240628.csv && \ - touch PubChemLite_exposomics_20240628.csv + wget -q https://zenodo.org/records/12730936/files/PubChemLite_CCSbase_20240628.csv && \ + touch PubChemLite_CCSbase_20240628.csv && \ + wget -q https://zenodo.org/records/12899991/files/PubChemLite_exposomics_20240726.csv && \ + touch PubChemLite_exposomics_20240726.csv COPY --from=builder /MetFragRelaunched/MetFragWeb/target/MetFragWeb.war /usr/local/tomee/webapps/ RUN printf '#!/bin/sh \n\ From cfface41d1105e8cb7c8eca3b3766b59fe4c2457 Mon Sep 17 00:00:00 2001 From: Emma Schymanski Date: Fri, 26 Jul 2024 10:17:20 +0200 Subject: [PATCH 2/2] Updated larger PFAS parts file long overdue, with more metadata now. Tested via upload so should work file (hopefully I have not filled your storage...) --- Dockerfile | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Dockerfile b/Dockerfile index acf08ec..c35793e 100644 --- a/Dockerfile +++ b/Dockerfile @@ -59,8 +59,8 @@ RUN cd /vol/file_databases && \ touch OntoChem_PFAS_CORE_20220420.csv && \ wget -q https://zenodo.org/records/7922070/files/CyanoMetDB_v02_2023_MetFrag.csv && \ touch CyanoMetDB_v02_2023_MetFrag.csv && \ - wget -q https://zenodo.org/records/7750267/files/PubChem_OECDPFAS_largerPFASparts_20230319.csv && \ - touch PubChem_OECDPFAS_largerPFASparts_20230319.csv && \ + wget -q https://zenodo.org/records/12908412/files/PubChem_OECDPFAS_largerPFASparts_20240726.csv && \ + touch PubChem_OECDPFAS_largerPFASparts_20240726.csv && \ wget -q https://zenodo.org/records/5336447/files/COCONUT4MetFrag_april.csv && \ touch COCONUT4MetFrag_april.csv && \ wget -q https://zenodo.org/records/8144127/files/LIPIDMAPS_20230712.csv && \