rdkit-rs / rdkit-sys Goto Github PK

Hi,

I’m a relatively new user of Rust (more familiar with Python & R) and hoping to integrate Rust and RDKit (trying to start a cheminformatics project in Rust), so I was quite excited to come across this crate, rdkit-sys, online. I was running it on VS code on Mac OS, by using the latest version 0.2.16 of rdkit-sys in the cargo.toml. However, when I ran it via cargo check or cargo test, it showed a set of errors like this after compilation (in total it appeared twice):

warning: /usr/local/include/rdkit/RDGeneral/Dict.h:261:26: error: no template named 'is_same_v' in namespace 'std'; did you mean 'is_same'?
warning: static_assert(! std::is_same_v<T, std::string_view>,
warning: ~~~~~^~~~~~~~~
warning: is_same

warning: /Library/Developer/CommandLineTools/usr/bin/../include/c++/v1/type_traits:547:61: note: 'is_same' declared here
warning: template <class _Tp, class _Up> struct _LIBCPP_TEMPLATE_VIS is_same : public false_type {};
warning:

Prior to this, I’ve already installed rdkit and relevant dependencies via Homebrew. It appeared there might be conflicts between one of the RDKit files and one of the llvm files (this was as far as I could tell if I went back to these files). So either I’m missing something obvious here (being quite new in the coding world) or I wasn’t doing something correctly?

Hoping someone might be able to enlighten me on this one... (might be due to a silly thing I've missed).

Many thanks,
J

The Boost library returns explicit bitvects as vectors of u64 (so whole CPU words). but libraries like tantivy expect vectors of u8. we should add a helper function for converting Vec<u64> to Vec<u8>

This repo has been fantastic for me to use within my Rust projects, thanks for all the effort put into this.

Have some questions regarding contributing:

• What are the processes for contributing changes/ PRs to rdkit-sys and downstream to rdkit?
  • E.g. A simple feature I require and am able to implement here is SMILES enumeration. Later, chemical reaction handling and running would be something else I’m interested in.
• Are there any other ways I could help contribute to the rdkit-rs project? E.g. documentation, tests, github actions?

Dear,
Thanks for sharing uself chemoinformaitcs package of Rust!
I would like to ask you if I could build the code with rdkit which is installed from conda.
By using conda env, I couldn't solve the issue which related static link.
Any suggestion, advicces are greatly appreciated.
Thanks,

Taka