This commit is contained in:
greg landrum
2021-09-13 13:57:18 +02:00
parent e57f7bbe37
commit 67c1047449
3 changed files with 13 additions and 20 deletions

View File

@@ -1,9 +1,10 @@
steps:
- bash: |
sudo apt-get update
sudo apt-get install -y libboost-all-dev postgresql-10 postgresql-server-dev-10
sudo service postgresql start
#sudo su postgres
sudo apt-get remove postgresql postgresql-13 postgresql-client-13 postgresql-common postgresql-client-common
sudo apt purge postgresql postgresql-13 postgresql-client-13 postgresql-common postgresql-client-common
sudo apt-get install -y libboost-all-dev postgresql-common postgresql-12 postgresql-server-dev-12
echo "add user"
sudo -u postgres createuser -s `whoami`
displayName: Setup build environment
- bash: |
@@ -37,6 +38,7 @@ steps:
if [ -e ./Code/PgSQL/rdkit/regression.diffs ]
then
cat ./Code/PgSQL/rdkit/regression.diffs
exit 1
fi
displayName: Run tests

View File

@@ -20,15 +20,15 @@ SELECT reaction_from_smiles('c1ccccc1>CC(=O)O>c1cccnc1');
(1 row)
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]');
reaction_from_smarts
---------------------------------------------------------------------------------
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]
reaction_from_smarts
-------------------------------------------------------------------
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]
(1 row)
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]');
reaction_from_smarts
----------------------------------------------------------------------------------------
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]
reaction_from_smarts
--------------------------------------------------------------------------
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]
(1 row)
SELECT reaction_from_smarts('c1ccc[n,c]c1>>c1nccnc1');

View File

@@ -73,24 +73,15 @@ jobs:
target_platform: 10.9
steps:
- template: .azure-pipelines/mac_build_java.yml
- job: Ubuntu_18_04_x64_cartridge
- job: Ubuntu_20_04_x64_cartridge
timeoutInMinutes: 90
pool:
vmImage: ubuntu-18.04
vmImage: ubuntu-20.04
variables:
boost_version: 1.69.0
number_of_cores: nproc
steps:
- template: .azure-pipelines/linux_build_cartridge.yml
- job: Ubuntu_18_04_x64_fuzzer
timeoutInMinutes: 90
pool:
vmImage: ubuntu-18.04
variables:
boost_version: 1.67.0
number_of_cores: nproc
steps:
- template: .azure-pipelines/linux_build_fuzzer.yml
- job: Ubuntu_18_04_x64_limitexternaldependencies
timeoutInMinutes: 90
pool: