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greglandrum / rdkit-blog

RDKit blog
https://greglandrum.github.io/rdkit-blog/
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rdkit-blog/posts/2023-03-17-setting-up-a-cxx-dev-env2 #12

Open utterances-bot opened 1 year ago

utterances-bot commented 1 year ago

RDKit blog - Setting up an RDKit development environment 1

It’s surprisingly straightforward

https://greglandrum.github.io/rdkit-blog/posts/2023-03-17-setting-up-a-cxx-dev-env2.html

CreamyLong commented 1 year ago

when I make install，I got the error

py310_rdkit_build/lib/libboost_serialization.so.1.80.0: undefined reference to `std::__cxx11::basic_string<char, std::char_traits, std::allocator >::compare(char const*) const@GLIBCXX_3.4.21'

greglandrum commented 1 year ago

when I make install，I got the error

py310_rdkit_build/lib/libboost_serialization.so.1.80.0: undefined reference to `std::__cxx11::basic_string<char, std::char_traits, std::allocator >::compare(char const*) const@GLIBCXX_3.4.21'

Which operating system version and compiler version are you using?

nmaeder commented 8 months ago

You also need to install pytest for some tests to pass. Pandas v2.2 breaks some test cases, going with v2.1 works fine.

OM-BDF commented 4 months ago

Hello community,when following these instructions, I got the following errors when carrying out tests: 98% tests passed, 4 tests failed out of 227

Total Test time (real) = 358.32 sec

The following tests FAILED: 158 - testFMCS (Subprocess aborted) 225 - testPgSQL (Failed) 226 - pythonProjectTests (Failed) 227 - pythonSourceTests (Failed)

It is worrying me as I like to install the pgSQL cartridges. And, not being a programmer, I do not know what to do. Could you please help me ? Best regards to you all

greglandrum commented 4 months ago

Hi @OM-BDF,

It is worrying me as I like to install the pgSQL cartridges. And, not being a programmer, I do not know what to do. Could you please help me ? Best regards to you all

building and installing the cartridge is not particularly easy since you need a working postgreSQL installation as well as all the other stuff required to build the RDKit. I will try and make some time to do a separate blog post explaining how to work with the cartridge.

OM-BDF commented 4 months ago

Dear Greg,

I would greatly appreciate your time and help.

Best regards from the Champagne production area in France 🙂 Olivier

Olivier Mordacque Ing. PhD.

Senior Scientific Developer

www.beckerdata.comhttp://www.beckerdata.com/

@.**@.>

From: Greg Landrum @.> Sent: Monday, June 10, 2024 06:43 To: greglandrum/rdkit-blog @.> Cc: Olivier Mordacque @.>; Mention @.> Subject: Re: [greglandrum/rdkit-blog] rdkit-blog/posts/2023-03-17-setting-up-a-cxx-dev-env2 (Issue #12)

Hi @OM-BDFhttps://github.com/OM-BDF,

It is worrying me as I like to install the pgSQL cartridges. And, not being a programmer, I do not know what to do. Could you please help me ? Best regards to you all

building and installing the cartridge is not particularly easy since you need a working postgreSQL installation as well as all the other stuff required to build the RDKit. I will try and make some time to do a separate blog post explaining how to work with the cartridge.

— Reply to this email directly, view it on GitHubhttps://github.com/greglandrum/rdkit-blog/issues/12#issuecomment-2157223145, or unsubscribehttps://github.com/notifications/unsubscribe-auth/BBAT2B2GLD5W22J63XOCJWTZGUVFTAVCNFSM6AAAAAAYWNWACOVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCNJXGIZDGMJUGU. You are receiving this because you were mentioned.Message ID: @.***>