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https://github.com/rdkit/rdkit.git
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Fixes #4486
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@@ -1,9 +1,10 @@
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steps:
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- bash: |
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sudo apt-get update
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sudo apt-get install -y libboost-all-dev postgresql-10 postgresql-server-dev-10
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sudo service postgresql start
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#sudo su postgres
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sudo apt-get remove postgresql postgresql-13 postgresql-client-13 postgresql-common postgresql-client-common
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sudo apt purge postgresql postgresql-13 postgresql-client-13 postgresql-common postgresql-client-common
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sudo apt-get install -y libboost-all-dev postgresql-common postgresql-12 postgresql-server-dev-12
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echo "add user"
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sudo -u postgres createuser -s `whoami`
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displayName: Setup build environment
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- bash: |
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@@ -37,6 +38,7 @@ steps:
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if [ -e ./Code/PgSQL/rdkit/regression.diffs ]
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then
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cat ./Code/PgSQL/rdkit/regression.diffs
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exit 1
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fi
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displayName: Run tests
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@@ -20,15 +20,15 @@ SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1');
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(1 row)
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SELECT reaction_from_smarts('[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]');
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reaction_from_smarts
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---------------------------------------------------------------------------------
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c([cH:4][cH:3][cH:2][cH2:1])[cH2:5]>CC(=O)O>n([cH:4][cH:3][cH:2][cH2:1])[cH2:5]
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reaction_from_smarts
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-------------------------------------------------------------------
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c([c:4][c:3][c:2][c:1])[c:5]>CC(O)=O>n([c:4][c:3][c:2][c:1])[c:5]
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(1 row)
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SELECT reaction_from_smarts('C(F)(F)F.[c1:1][c:2][c:3][c:4]c[c1:5]>CC(=O)O>[c1:1][c:2][c:3][c:4]n[c1:5]');
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reaction_from_smarts
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----------------------------------------------------------------------------------------
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c([cH:4][cH:3][cH:2][cH2:1])[cH2:5]>CC(=O)O.FC(F)F>n([cH:4][cH:3][cH:2][cH2:1])[cH2:5]
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reaction_from_smarts
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--------------------------------------------------------------------------
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c([c:4][c:3][c:2][c:1])[c:5]>CC(O)=O.FC(F)F>n([c:4][c:3][c:2][c:1])[c:5]
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(1 row)
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SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1');
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@@ -73,24 +73,15 @@ jobs:
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target_platform: 10.9
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steps:
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- template: .azure-pipelines/mac_build_java.yml
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- job: Ubuntu_18_04_x64_cartridge
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- job: Ubuntu_20_04_x64_cartridge
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timeoutInMinutes: 90
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pool:
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vmImage: ubuntu-18.04
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vmImage: ubuntu-20.04
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variables:
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boost_version: 1.69.0
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number_of_cores: nproc
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steps:
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- template: .azure-pipelines/linux_build_cartridge.yml
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- job: Ubuntu_18_04_x64_fuzzer
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timeoutInMinutes: 90
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pool:
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vmImage: ubuntu-18.04
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variables:
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boost_version: 1.67.0
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number_of_cores: nproc
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steps:
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- template: .azure-pipelines/linux_build_fuzzer.yml
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- job: Ubuntu_18_04_x64_limitexternaldependencies
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timeoutInMinutes: 90
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pool:
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