1. 背景
PolarDB 的云原生存算分离架构, 具备低廉的数据存储、高效扩展弹性、高速多机并行计算能力、高速数据搜索和处理; PolarDB与计算算法结合, 将实现双剑合璧, 推动业务数据的价值产出, 将数据变成生产力.
本文将介绍PolarDB 开源版 通过rdkit 支撑生物、化学分子结构数据存储与计算、分析
测试环境为macOS+docker, PolarDB部署请参考如何用 PolarDB 证明巴菲特的投资理念 - 包括PolarDB简单部署。
2. rdkit 介绍
分子具有连接、分形、图、组合的特征, 低级生命组成高级生命, 众多高级生命组成社会, 众多低维生物通过分形组成高维生物.
Business-friendly BSD license
Core data structures and algorithms in C++
Python 3.x wrappers generated using Boost.Python
Java and C# wrappers generated with SWIG
2D and 3D molecular operations
Descriptor generation for machine learning
Molecular database cartridge for PostgreSQL
Cheminformatics nodes for KNIME (distributed from the KNIME community site）
PolarDB 通过rdkit插件实现生物、化学分子结构数据存储与计算、分析. (相似搜索、子结构或精确匹配搜索、分子比较等)
数据类型
postgres=# \dT
List of data types
Schema | Name | Description
--------+-----------+-------------
public | bfp | a bit vector fingerprint
public | _internal |
public | mol | an rdkit molecule.
public | qmol | an rdkit molecule containing query features
public | reaction |
public | sfp | a sparse count vector fingerprint
(6 rows) 操作符
postgres=# \do+
List of operators
Schema | Name | Left arg type | Right arg type | Result type | Function | Description
--------+------+---------------+----------------+------------------+------------------------+-------------
public | # | bfp | bfp | boolean | public.dice_sml_op |
public | # | sfp | sfp | boolean | public.dice_sml_op |
public | % | bfp | bfp | boolean | public.tanimoto_sml_op |
public | % | sfp | sfp | boolean | public.tanimoto_sml_op |
public | < | bfp | bfp | boolean | bfp_lt |
public | < | mol | mol | boolean | mol_lt |
public | < | sfp | sfp | boolean | sfp_lt |
public | <#> | bfp | bfp | double precision | dice_dist |
public | <%> | bfp | bfp | double precision | tanimoto_dist |
public | <= | bfp | bfp | boolean | bfp_le |
public | <= | mol | mol | boolean | mol_le |
public | <= | sfp | sfp | boolean | sfp_le |
public | <> | bfp | bfp | boolean | bfp_ne |
public | <> | mol | mol | boolean | mol_ne |
public | <> | reaction | reaction | boolean | reaction_ne |
public | <> | sfp | sfp | boolean | sfp_ne |
public | <@ | mol | mol | boolean | public.rsubstruct |
public | <@ | qmol | mol | boolean | public.rsubstruct |
public | <@ | reaction | reaction | boolean | public.rsubstruct |
public | = | bfp | bfp | boolean | bfp_eq |
public | = | mol | mol | boolean | mol_eq |
public | = | reaction | reaction | - | - |
public | = | sfp | sfp | boolean | sfp_eq |
public | > | bfp | bfp | boolean | bfp_gt |
public | > | mol | mol | boolean | mol_gt |
public | > | sfp | sfp | boolean | sfp_gt |
public | >= | bfp | bfp | boolean | bfp_ge |
public | >= | mol | mol | boolean | mol_ge |
public | >= | sfp | sfp | boolean | sfp_ge |
public | ?< | reaction | reaction | boolean | rsubstructfp |
public | ?> | reaction | reaction | boolean | substructfp |
public | @= | mol | mol | boolean | mol_eq |
public | @= | reaction | reaction | boolean | reaction_eq |
public | @> | mol | mol | boolean | public.substruct |
public | @> | mol | qmol | boolean | public.substruct |
public | @> | reaction | reaction | boolean | public.substruct |
(36 rows) 函数
postgres=# \df
List of functions
Schema | Name | Result data type | Argument data types | Type
--------+------------------------------+------------------+----------------------------------------------------------------------------------------------------------+------
public | add | sfp | sfp, sfp | func
public | all_values_gt | boolean | sfp, integer | func
public | all_values_lt | boolean | sfp, integer | func
public | atompair_fp | sfp | mol | func
public | atompairbv_fp | bfp | mol | func
public | avalon_fp | bfp | mol, boolean DEFAULT false, integer DEFAULT 15761407 | func
public | bfp_cmp | integer | bfp, bfp | func
public | bfp_eq | boolean | bfp, bfp | func
public | bfp_from_binary_text | bfp | bytea | func
public | bfp_ge | boolean | bfp, bfp | func
public | bfp_gt | boolean | bfp, bfp | func
public | bfp_in | bfp | cstring | func
public | bfp_le | boolean | bfp, bfp | func
public | bfp_lt | boolean | bfp, bfp | func
public | bfp_ne | boolean | bfp, bfp | func
public | bfp_out | cstring | bfp | func
public | bfp_to_binary_text | bytea | bfp | func
public | dice_dist | double precision | bfp, bfp | func
public | dice_sml | double precision | bfp, bfp | func
public | dice_sml | double precision | sfp, sfp | func
public | dice_sml_op | boolean | bfp, bfp | func
public | dice_sml_op | boolean | sfp, sfp | func
public | featmorgan_fp | sfp | mol, integer DEFAULT 2 | func
public | featmorganbv_fp | bfp | mol, integer DEFAULT 2 | func
public | fmcs | text | mol | agg
public | fmcs | text | text | agg
public | fmcs_mol_transition | internal | internal, mol | func
public | fmcs_mols | text | internal | func
public | fmcs_smiles | cstring | cstring, cstring | func
public | fmcs_smiles | text | text | func
public | fmcs_smiles | text | text, text | func
public | fmcs_smiles_transition | text | text, text | func
public | gbfp_compress | internal | internal | func
public | gbfp_consistent | boolean | internal, bytea, smallint, oid, internal | func
public | gbfp_decompress | internal | internal | func
public | gbfp_distance | double precision | internal, bytea, smallint, oid | func
public | gbfp_fetch | internal | internal | func
public | gbfp_penalty | internal | internal, internal, internal | func
public | gbfp_picksplit | internal | internal, internal | func
public | gbfp_same | internal | internal, internal, internal | func
public | gbfp_union | _internal | internal, internal | func
public | gen_arr | integer[] | normal integer, hot integer | func
public | gin_bfp_consistent | boolean | internal, smallint, bfp, integer, internal, internal, internal, internal | func
public | gin_bfp_extract_query | internal | bfp, internal, smallint, internal, internal, internal, internal | func
public | gin_bfp_extract_value | internal | bfp, internal | func
public | gin_bfp_triconsistent | boolean | internal, smallint, bfp, integer, internal, internal, internal | func
public | gmol_compress | internal | internal | func
public | gmol_consistent | boolean | bytea, internal, integer | func
public | gmol_decompress | internal | internal | func
public | gmol_penalty | internal | internal, internal, internal | func
public | gmol_picksplit | internal | internal, internal | func
public | gmol_same | internal | bytea, bytea, internal | func
public | gmol_union | integer[] | bytea, internal | func
public | greaction_compress | internal | internal | func
public | greaction_consistent | boolean | bytea, internal, integer | func
public | gsfp_compress | internal | internal | func
public | gsfp_consistent | boolean | bytea, internal, integer | func
public | gslfp_compress | internal | internal | func
public | gslfp_consistent | boolean | bytea, internal, integer | func
public | gslfp_decompress | internal | internal | func
public | gslfp_penalty | internal | internal, internal, internal | func
public | gslfp_picksplit | internal | internal, internal | func
public | gslfp_same | internal | bytea, bytea, internal | func
public | gslfp_union | integer[] | bytea, internal | func
public | has_reaction_substructmatch | SETOF reaction | queryreaction character, tablename regclass, columnname text | func
public | is_valid_ctab | boolean | cstring | func
public | is_valid_mol_pkl | boolean | bytea | func
public | is_valid_smarts | boolean | cstring | func
public | is_valid_smiles | boolean | cstring | func
public | layered_fp | bfp | mol | func
public | maccs_fp | bfp | mol | func
public | mol_adjust_query_properties | mol | mol, cstring DEFAULT ''::cstring | func
public | mol_adjust_query_properties | qmol | qmol, cstring DEFAULT ''::cstring | func
public | mol_amw | real | mol | func
public | mol_chi0n | real | mol | func
public | mol_chi0v | real | mol | func
public | mol_chi1n | real | mol | func
public | mol_chi1v | real | mol | func
public | mol_chi2n | real | mol | func
public | mol_chi2v | real | mol | func
public | mol_chi3n | real | mol | func
public | mol_chi3v | real | mol | func
public | mol_chi4n | real | mol | func
public | mol_chi4v | real | mol | func
public | mol_cmp | integer | mol, mol | func
public | mol_eq | boolean | mol, mol | func
public | mol_exactmw | real | mol | func
public | mol_formula | cstring | mol, boolean DEFAULT false, boolean DEFAULT true | func
public | mol_fractioncsp3 | real | mol | func
public | mol_from_ctab | mol | cstring, boolean DEFAULT false | func
public | mol_from_json | mol | cstring | func
public | mol_from_pkl | mol | bytea | func
public | mol_from_smiles | mol | cstring | func
public | mol_from_smiles | mol | text | func
public | mol_ge | boolean | mol, mol | func
public | mol_gt | boolean | mol, mol | func
public | mol_hallkieralpha | real | mol | func
public | mol_hba | integer | mol | func
public | mol_hbd | integer | mol | func
public | mol_in | mol | cstring | func
public | mol_inchi | cstring | mol, cstring DEFAULT ''::cstring | func
public | mol_inchikey | cstring | mol, cstring DEFAULT ''::cstring | func
public | mol_kappa1 | real | mol | func
public | mol_kappa2 | real | mol | func
public | mol_kappa3 | real | mol | func
public | mol_labuteasa | real | mol | func
public | mol_le | boolean | mol, mol | func
public | mol_logp | real | mol | func
public | mol_lt | boolean | mol, mol | func
public | mol_murckoscaffold | mol | mol | func
public | mol_ne | boolean | mol, mol | func
public | mol_nm_hash | cstring | mol, cstring DEFAULT 'AnonymousGraph'::cstring | func
public | mol_numaliphaticcarbocycles | integer | mol | func
public | mol_numaliphaticheterocycles | integer | mol | func
public | mol_numaliphaticrings | integer | mol | func
public | mol_numamidebonds | integer | mol | func
public | mol_numaromaticcarbocycles | integer | mol | func
public | mol_numaromaticheterocycles | integer | mol | func
public | mol_numaromaticrings | integer | mol | func
public | mol_numatoms | integer | mol | func
public | mol_numbridgeheadatoms | integer | mol | func
public | mol_numheavyatoms | integer | mol | func
public | mol_numheteroatoms | integer | mol | func
public | mol_numheterocycles | integer | mol | func
public | mol_numrings | integer | mol | func
public | mol_numrotatablebonds | integer | mol | func
public | mol_numsaturatedcarbocycles | integer | mol | func
public | mol_numsaturatedheterocycles | integer | mol | func
public | mol_numsaturatedrings | integer | mol | func
public | mol_numspiroatoms | integer | mol | func
public | mol_out | cstring | mol | func
public | mol_phi | real | mol | func
public | mol_recv | mol | internal | func
public | mol_send | bytea | mol | func
public | mol_to_ctab | cstring | mol, boolean DEFAULT true, boolean DEFAULT false | func
public | mol_to_cxsmarts | cstring | mol | func
public | mol_to_cxsmarts | cstring | qmol | func
public | mol_to_cxsmiles | cstring | mol | func
public | mol_to_json | cstring | mol | func
public | mol_to_json | cstring | qmol | func
public | mol_to_pkl | bytea | mol | func
public | mol_to_smarts | cstring | mol | func
public | mol_to_smarts | cstring | qmol | func
public | mol_to_smiles | cstring | mol | func
public | mol_to_smiles | cstring | qmol | func
public | mol_to_svg | cstring | mol, cstring DEFAULT ''::cstring, integer DEFAULT 250, integer DEFAULT 200, cstring DEFAULT ''::cstring | func
public | mol_to_svg | cstring | qmol, cstring DEFAULT ''::cstring, integer DEFAULT 250, integer DEFAULT 200, cstring DEFAULT ''::cstring | func
public | mol_to_v3kctab | cstring | mol, boolean DEFAULT true | func
public | mol_tpsa | real | mol | func
public | morgan_fp | sfp | mol, integer DEFAULT 2 | func
public | morganbv_fp | bfp | mol, integer DEFAULT 2 | func
public | qmol_from_ctab | qmol | cstring, boolean DEFAULT false | func
public | qmol_from_json | qmol | cstring | func
public | qmol_from_smarts | qmol | cstring | func
public | qmol_from_smiles | qmol | cstring | func
public | qmol_in | qmol | cstring | func
public | qmol_out | cstring | qmol | func
public | qmol_recv | qmol | internal | func
public | qmol_send | bytea | qmol | func
public | rdkit_fp | bfp | mol | func
public | rdkit_toolkit_version | text | | func
public | rdkit_version | text | | func
public | reaction_difference_fp | sfp | reaction, integer DEFAULT 1 | func
public | reaction_eq | boolean | reaction, reaction | func
public | reaction_from_ctab | reaction | cstring | func
public | reaction_from_smarts | reaction | cstring | func
public | reaction_from_smiles | reaction | cstring | func
public | reaction_in | reaction | cstring | func
public | reaction_ne | boolean | reaction, reaction | func
public | reaction_numagents | integer | reaction | func
public | reaction_numproducts | integer | reaction | func
public | reaction_numreactants | integer | reaction | func
public | reaction_out | cstring | reaction | func
public | reaction_recv | reaction | internal | func
public | reaction_send | bytea | reaction | func
public | reaction_structural_bfp | bfp | reaction, integer DEFAULT 5 | func
public | reaction_to_ctab | cstring | reaction | func
public | reaction_to_smarts | cstring | reaction | func
public | reaction_to_smiles | cstring | reaction | func
public | reaction_to_svg | cstring | reaction, boolean DEFAULT false, integer DEFAULT 400, integer DEFAULT 200, cstring DEFAULT ''::cstring | func
public | rsubstruct | boolean | mol, mol | func
public | rsubstruct | boolean | qmol, mol | func
public | rsubstruct | boolean | reaction, reaction | func
public | rsubstruct_chiral | boolean | mol, mol | func
public | rsubstructfp | boolean | reaction, reaction | func
public | sfp_cmp | integer | sfp, sfp | func
public | sfp_eq | boolean | sfp, sfp | func
public | sfp_ge | boolean | sfp, sfp | func
public | sfp_gt | boolean | sfp, sfp | func
public | sfp_in | sfp | cstring | func
public | sfp_le | boolean | sfp, sfp | func
public | sfp_lt | boolean | sfp, sfp | func
public | sfp_ne | boolean | sfp, sfp | func
public | sfp_out | cstring | sfp | func
public | size | integer | bfp | func
public | substruct | boolean | mol, mol | func
public | substruct | boolean | mol, qmol | func
public | substruct | boolean | reaction, reaction | func
public | substruct_chiral | boolean | mol, mol | func
public | substruct_count | integer | mol, mol, boolean DEFAULT true | func
public | substruct_count | integer | mol, qmol, boolean DEFAULT true | func
public | substruct_count_chiral | integer | mol, mol, boolean DEFAULT true | func
public | substruct_count_chiral | integer | mol, qmol, boolean DEFAULT true | func
public | substructfp | boolean | reaction, reaction | func
public | subtract | sfp | sfp, sfp | func
public | tanimoto_dist | double precision | bfp, bfp | func
public | tanimoto_sml | double precision | bfp, bfp | func
public | tanimoto_sml | double precision | sfp, sfp | func
public | tanimoto_sml_op | boolean | bfp, bfp | func
public | tanimoto_sml_op | boolean | sfp, sfp | func
public | torsion_fp | sfp | mol | func
public | torsionbv_fp | bfp | mol | func
public | tversky_sml | double precision | bfp, bfp, real, real | func
(213 rows) 索引
403 | btree_mol_ops
403 | btree_bfp_ops
403 | btree_sfp_ops
405 | hash_mol_ops
405 | hash_bfp_ops
405 | hash_sfp_ops
783 | gist_mol_ops
783 | gist_qmol_ops
783 | gist_bfp_ops
783 | gist_sfp_ops
783 | gist_sfp_low_ops
783 | gist_reaction_ops
2742 | gin_bfp_ops 3. 部署rdkit on PolarDB
boost依赖
wget https://boostorg.jfrog.io/artifactory/main/release/1.69.0/source/boost_1_69_0.tar.bz2
tar -jxvf boost_1_69_0.tar.bz2
cd boost_1_69_0
./bootstrap.sh --with-libraries=serialization
sudo ./b2 --prefix=/usr/local/boost -a install cairo依赖
sudo yum install -y cairo-devel cairo reetype依赖
wget https://download.savannah.gnu.org/releases/freetype/freetype-2.12.1.tar.gz
tar -zxvf freetype-2.12.1.tar.gz
cd freetype-2.12.1
./autogen.sh
./configure --prefix=/usr/local/freettype
make -j 6
sudo make install
sudo vi /etc/ld.so.conf
# add
/usr/local/freettype/lib
sudo ldconfig rdkit
wget https://github.com/rdkit/rdkit/archive/refs/tags/Release_2022_09_3.tar.gz
tar -zxvf Release_2022_09_3.tar.gz 4.1 Comic_Neue 依赖
## in macOS
https://fonts.google.com/download?family=Comic%20Neue
cp Comic_Neue.zip /home/postgres/rdkit-Release_2022_09_3/Code/GraphMol/MolDraw2D
## in docker
sudo chown postgres:postgres /home/postgres/rdkit-Release_2022_09_3/Code/GraphMol/MolDraw2D/Comic_Neue.zip 4.2 rdkit
cd rdkit-Release_2022_09_3
mkdir build
cd build
cmake -DBOOST_ROOT=/usr/local/boost -DBoost_INCLUDE_DIR=/usr/local/boost/include -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="/home/postgres/tmp_basedir_polardb_pg_1100_bld" -DFREETYPE_LIBRARY=/usr/local/freettype/lib/libfreetype.so.6 -DFREETYPE_INCLUDE_DIRS=/usr/local/freettype/include/freetype2 -DRDK_TEST_MULTITHREADED=OFF -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_INSTALL_INTREE=OFF -DCMAKE_INSTALL_PREFIX=/usr/local/rdkit -Wno-dev ..
// OR
// cmake -DBOOST_ROOT=/usr/local/boost -DBoost_INCLUDE_DIR=/usr/local/boost/include -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="/home/postgres/tmp_basedir_polardb_pg_1100_bld" -DFREETYPE_LIBRARY=/usr/local/freettype/lib/libfreetype.so.6 -DFREETYPE_INCLUDE_DIRS=/usr/local/freettype/include/freetype2 -DRDK_TEST_MULTITHREADED=OFF -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_INSTALL_INTREE=OFF -DCMAKE_INSTALL_PREFIX=/usr/local/rdkit -DRDK_BUILD_MOLINTERCHANGE_SUPPORT=OFF -Wno-dev ..
// 编译时需要联网, cmake的时候需要git clone代码, 期间会下载几个依赖的软件, 如果没有下载成功就多试几次
// ...
make -j 6
// 编译时需要联网, make的时候也需要git clone代码
sudo make install 安装rdkit插件到polardb.
psql
postgres=# create extension rdkit ;
CREATE EXTENSION rdkit 编译选项:
rdkit-Release_2022_09_3/CMakeLists.txt
option(RDK_BUILD_SWIG_WRAPPERS "build the SWIG wrappers" OFF )
option(RDK_BUILD_PYTHON_WRAPPERS "build the standard python wrappers" ON )
option(RDK_BUILD_COMPRESSED_SUPPLIERS "build in support for compressed MolSuppliers" OFF )
option(RDK_BUILD_INCHI_SUPPORT "build the rdkit inchi wrapper" OFF )
option(RDK_BUILD_AVALON_SUPPORT "install support for the avalon toolkit. Use the variable AVALONTOOLS_DIR to set the location of the source." OFF )
option(RDK_BUILD_PGSQL "build the PostgreSQL cartridge" OFF )
option(RDK_BUILD_RPATH_SUPPORT "build shared libraries using rpath" OFF)
option(RDK_PGSQL_STATIC "statically link rdkit libraries into the PostgreSQL cartridge" ON )
option(RDK_BUILD_CONTRIB "build the Contrib directory" OFF )
option(RDK_INSTALL_INTREE "install the rdkit in the source tree (former behavior)" ON )
option(RDK_INSTALL_DLLS_MSVC "install the rdkit DLLs when using MSVC" OFF)
option(RDK_INSTALL_STATIC_LIBS "install the rdkit static libraries" ON )
option(RDK_INSTALL_PYTHON_TESTS "install the rdkit Python tests with the wrappers" OFF )
option(RDK_BUILD_THREADSAFE_SSS "enable thread-safe substructure searching" ON )
option(RDK_BUILD_SLN_SUPPORT "include support for the SLN format" ON )
option(RDK_TEST_MULTITHREADED "run some tests of multithreading" ON )
option(RDK_BUILD_SWIG_JAVA_WRAPPER "build the SWIG JAVA wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" ON )
option(RDK_BUILD_SWIG_CSHARP_WRAPPER "build the experimental SWIG C# wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" OFF )
option(RDK_SWIG_STATIC "statically link rdkit libraries into the SWIG wrappers" ON )
option(RDK_TEST_MMFF_COMPLIANCE "run MMFF compliance tests (requires tar/gzip)" ON )
option(RDK_BUILD_CPP_TESTS "build the c++ tests (disabing can speed up builds" ON)
option(RDK_USE_FLEXBISON "use flex/bison, if available, to build the SMILES/SMARTS/SLN parsers" OFF)
option(RDK_TEST_COVERAGE "Use G(L)COV to compute test coverage" OFF)
option(RDK_USE_BOOST_SERIALIZATION "Use the boost serialization library if available" ON)
option(RDK_USE_BOOST_STACKTRACE "use boost::stacktrace to do more verbose invariant output (linux only)" ON)
option(RDK_BUILD_TEST_GZIP "Build the gzip'd stream test" OFF)
option(RDK_OPTIMIZE_POPCNT "Use SSE4.2 popcount instruction while compiling." ON)
option(RDK_USE_STRICT_ROTOR_DEFINITION "Use the most strict rotatable bond definition" ON)
option(RDK_BUILD_DESCRIPTORS3D "Build the 3D descriptors calculators, requires Eigen3 to be installed" ON)
option(RDK_BUILD_FREESASA_SUPPORT "build the rdkit freesasa wrapper" OFF )
option(RDK_BUILD_COORDGEN_SUPPORT "build the rdkit coordgen wrapper" ON )
option(RDK_BUILD_MAEPARSER_SUPPORT "build the rdkit MAE parser wrapper" ON )
option(RDK_BUILD_MOLINTERCHANGE_SUPPORT "build in support for CommonChem molecule interchange" ON )
option(RDK_BUILD_YAEHMOP_SUPPORT "build support for the YAeHMOP wrapper" OFF)
option(RDK_BUILD_XYZ2MOL_SUPPORT "build in support for the RDKit's implementation of xyz2mol (in the DetermineBonds library)" OFF )
option(RDK_BUILD_STRUCTCHECKER_SUPPORT "build in support for the StructChecker alpha (not recommended, use the MolVS integration instead)" OFF )
option(RDK_USE_URF "Build support for Florian Flachsenberg's URF library" ON)
option(RDK_INSTALL_DEV_COMPONENT "install libraries and headers" ON)
option(RDK_USE_BOOST_REGEX "use boost::regex instead of std::regex (needed for systems with g++-4.8)" OFF)
option(RDK_USE_BOOST_IOSTREAMS "use boost::iostreams" ON)
option(RDK_BUILD_MINIMAL_LIB "build the minimal RDKit wrapper (for the JS bindings)" OFF)
option(RDK_BUILD_CFFI_LIB "build the CFFI wrapper (for use in other programming languges)" OFF)
option(RDK_BUILD_FUZZ_TARGETS "build the fuzz targets" OFF) make installcheck
cd rdkit-Release_2022_09_3/Code/PgSQL/rdkit
[postgres@aa25c5be9681 rdkit]$ USE_PGXS=1 make installcheck
/home/postgres/tmp_basedir_polardb_pg_1100_bld/lib/pgxs/src/makefiles/../../src/test/regress/pg_regress --inputdir=./ --bindir='/home/postgres/tmp_basedir_polardb_pg_1100_bld/bin' --dbname=contrib_regression rdkit-91 props btree molgist bfpgist-91 bfpgin sfpgist slfpgist fps reaction
(using postmaster on 127.0.0.1, default port)
============== dropping database "contrib_regression" ==============
DROP DATABASE
============== creating database "contrib_regression" ==============
CREATE DATABASE
ALTER DATABASE
============== running regression test queries ==============
test rdkit-91 ... ok
test props ... ok
test btree ... ok
test molgist ... ok
test bfpgist-91 ... ok
test bfpgin ... ok
test sfpgist ... ok
test slfpgist ... ok
test fps ... ok
test reaction ... ok
===========================================================
All 10 tests passed.
POLARDB:
All 10 tests, 0 tests in ignore, 0 tests in polar ignore.
===========================================================