If anyone has done fine tuning, please share environment.yaml

[rokieplayer20]

Looking at the issues here, I'm adjusting the environment. If you use chemprop 1.2 or 1.3, it will ask you to install descriptastorus. When I install it, I get an import error because scipy.bigrat is missing.

So when I install the latest chemprop it automatically changes to rdkit 2023. It is difficult to match the version Please share environment.yaml

[orubaba]

Hi, where you able to solve the challenge? Here is my env.yaml for chemprop if needed name: chemprop channels:

• defaults dependencies:
• _libgcc_mutex=0.1=main
• _openmp_mutex=5.1=1_gnu
• ca-certificates=2023.05.30=h06a4308_0
• ld_impl_linux-64=2.38=h1181459_1
• libffi=3.4.4=h6a678d5_0
• libgcc-ng=11.2.0=h1234567_1
• libgomp=11.2.0=h1234567_1
• libstdcxx-ng=11.2.0=h1234567_1
• ncurses=6.4=h6a678d5_0
• openssl=1.1.1t=h7f8727e_0
• pip=23.0.1=py38h06a4308_0
• python=3.8.16=h7a1cb2a_3
• readline=8.2=h5eee18b_0
• setuptools=67.8.0=py38h06a4308_0
• sqlite=3.41.2=h5eee18b_0
• tk=8.6.12=h1ccaba5_0
• wheel=0.38.4=py38h06a4308_0
• xz=5.4.2=h5eee18b_0
• zlib=1.2.13=h5eee18b_0
• pip:
  • alabaster==0.7.13
  • babel==2.12.1
  • blinker==1.6.2
  • certifi==2023.5.7
  • charset-normalizer==3.1.0
  • chemprop==1.5.2
  • click==8.1.3
  • cloudpickle==2.2.1
  • cmake==3.26.4
  • contourpy==1.0.7
  • cycler==0.11.0
  • docstring-parser==0.15
  • docutils==0.20.1
  • filelock==3.12.0
  • flask==2.3.2
  • fonttools==4.39.4
  • future==0.18.3
  • hyperopt==0.2.7
  • idna==3.4
  • imagesize==1.4.1
  • importlib-metadata==6.6.0
  • importlib-resources==5.12.0
  • itsdangerous==2.1.2
  • jinja2==3.1.2
  • joblib==1.2.0
  • kiwisolver==1.4.4
  • lazy-loader==0.2
  • lit==16.0.5.post0
  • markupsafe==2.1.3
  • matplotlib==3.7.1
  • mpmath==1.3.0
  • mypy-extensions==1.0.0
  • networkx==3.1
  • numpy==1.24.3
  • nvidia-cublas-cu11==11.10.3.66
  • nvidia-cuda-cupti-cu11==11.7.101
  • nvidia-cuda-nvrtc-cu11==11.7.99
  • nvidia-cuda-runtime-cu11==11.7.99
  • nvidia-cudnn-cu11==8.5.0.96
  • nvidia-cufft-cu11==10.9.0.58
  • nvidia-curand-cu11==10.2.10.91
  • nvidia-cusolver-cu11==11.4.0.1
  • nvidia-cusparse-cu11==11.7.4.91
  • nvidia-nccl-cu11==2.14.3
  • nvidia-nvtx-cu11==11.7.91
  • packaging==23.1
  • pandas==2.0.2
  • pandas-flavor==0.5.0
  • pillow==9.5.0
  • protobuf==3.20.3
  • py4j==0.10.9.7
  • pygments==2.15.1
  • pyparsing==3.0.9
  • python-dateutil==2.8.2
  • pytz==2023.3
  • rdkit==2023.3.1
  • requests==2.31.0
  • scikit-learn==1.2.2
  • scipy==1.10.1
  • seaborn==0.12.2
  • six==1.16.0
  • snowballstemmer==2.2.0
  • sphinx==7.0.1
  • sphinxcontrib-applehelp==1.0.4
  • sphinxcontrib-devhelp==1.0.2
  • sphinxcontrib-htmlhelp==2.0.1
  • sphinxcontrib-jsmath==1.0.1
  • sphinxcontrib-qthelp==1.0.3
  • sphinxcontrib-serializinghtml==1.1.5
  • sympy==1.12
  • tensorboardx==2.6
  • threadpoolctl==3.1.0
  • torch==2.0.1
  • tqdm==4.65.0
  • triton==2.0.0
  • typed-argument-parser==1.8.0
  • typing-extensions==4.6.3
  • typing-inspect==0.9.0
  • tzdata==2023.3
  • urllib3==2.0.3
  • werkzeug==2.3.6
  • xarray==2023.1.0
  • zipp==3.15.0 prefix: /home/aorubuloye/.conda/envs/chemprop