Install issues

[MachineGUN001]

hi,

thanks for sharing this interesting program.

when I try to install the packge, by following the instruction in readme, some error occured. the commandline I used

pip3 install .

error info:

Processing e:\roshambo-master
  Preparing metadata (setup.py) ... error
  error: subprocess-exited-with-error

  × python setup.py egg_info did not run successfully.
  │ exit code: 1
  ╰─> [6 lines of output]
      Traceback (most recent call last):
        File "<string>", line 2, in <module>
        File "<pip-setuptools-caller>", line 34, in <module>
        File "E:\roshambo-master\setup.py", line 14, in <module>
          raise Exception(f"{var} environment variable not set.")
      Exception: RDBASE environment variable not set.
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
error: metadata-generation-failed

× Encountered error while generating package metadata.
╰─> See above for output.

note: This is an issue with the package mentioned above, not pip.
hint: See above for details.

could you please provide some suggestions how to fix it?

my OS is windows 10 and python 3.9 version

many thanks,

Best,

[antoszewski]

The error shows:

Exception: RDBASE environment variable not set.

You need to make sure you have installed RDKIt 2023.03.01 and CUDA, and set the relevant RDKit and CUDA environmental variables as described in the README:

export RDBASE=/path/to/your/rdkit/installation
export RDKIT_LIB_DIR=$RDBASE/lib
export RDKIT_INCLUDE_DIR=$RDBASE/Code
export RDKIT_DATA_DIR=$RDBASE/Data
export PYTHONPATH=$PYTHONPATH:$RDBASE

export CUDA_HOME=/path/to/your/cuda/installation

The exact paths to set will depend on your specific installation of RDKit.

[MachineGUN001]

thanks for your suggestions, I will set path and try it. thanks