Comments (6)
@jourmore mamba create -n rtmscore python==3.9 dgl-cuda11.1 mdanalysis rdkit torch-scatter pandas prody pytorch openbabel scikit-learn scipy seaborn numpy pandas matplotlib joblib -c conda-forge -c bioconda -c dglteam
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其实requirements_pip.txt和requirements_conda.txt里的库不需要全部安装的,就只安装作者在readme.md中列出的那些即可,有些库的版本号也没必要跟作者的一致,根据自己机器的配置,能跑通就行吧
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@jourmore mamba create -n rtmscore python==3.9 dgl-cuda11.1 mdanalysis rdkit torch-scatter pandas prody pytorch openbabel scikit-learn scipy seaborn numpy pandas matplotlib joblib -c conda-forge -c bioconda -c dglteam
Thanks!
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请问当出现以下问题,应该如何解决呢?已经研究了好久了,始终无法解决。希望大神们帮帮忙。
*** Open Babel Error in LoadAllPlugins
Unable to find OpenBabel plugins. Try setting the BABEL_LIBDIR environment variable.
from rtmscore.
请问当出现以下问题,应该如何解决呢?已经研究了好久了,始终无法解决。希望大神们帮帮忙。 *** Open Babel Error in LoadAllPlugins Unable to find OpenBabel plugins. Try setting the BABEL_LIBDIR environment variable.
请问当出现以下问题,应该如何解决呢?已经研究了好久了,始终无法解决。希望大神们帮帮忙。 *** Open Babel Error in LoadAllPlugins Unable to find OpenBabel plugins. Try setting the BABEL_LIBDIR environment variable.
the error cause by the code set environment BABEL_LIBDIR
remove the code os.environ["BABEL_LIBDIR"] = "/home/shenchao/.conda/envs/my3/lib/openbabel/3.1.0"
install openbabel with conda:
conda install -c conda-forge openbabel
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from rtmscore.
Related Issues (19)
- error of create conda env HOT 3
- Meaning of the distance threshold HOT 2
- casf对接和筛选能力 HOT 10
- Pretrained models - question HOT 2
- rdkit cannot load some mol2 files HOT 7
- RTMScore的score的打分如何查看?
- 使用新的口袋和配体测试Score为0 HOT 1
- The AUC values presented in Table 6 and Figure 6A seem to be inconsistent. HOT 2
- How to Batch Process RTMScore for Multiple Models in PDB and SDF Files
- Could you provide raw data of pdbbind2020? HOT 1
- Question about csaf2016_docking.py
- integrating w/ docking HOT 1
- sanity checking on new target HOT 40
- data preprocess script for training on new dataset HOT 8
- Some of the ligands in CASF core set cannot be read by RDKit successfully HOT 2
- Additive terms in MDN outputs HOT 2
- How should we preprocess .pdbqt files before using RTMScore? HOT 6
- Graph files on zenodo HOT 2
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