50 lines
1.3 KiB
YAML
50 lines
1.3 KiB
YAML
package:
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name: vinautil
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version: 0.0.7
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source:
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path: .
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build:
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number: 4
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skip: True # [not linux64]
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# script: python -m pip install . --no-deps --ignore-installed -vv
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requirements:
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host:
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- python =3.10
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- conda-forge::pyyaml
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- pip
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- setuptools
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- git
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run:
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- python =3.10
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- conda-forge::pdbfixer
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- conda-forge::openmm
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- bioconda::mgltools
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- conda-forge::spyrmsd
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- conda-forge::pandas
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- conda-forge::openbabel
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- conda-forge::rdkit
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- conda-forge::pymol-open-source 2.5.0 py310h292d129_6
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- conda-forge::loguru
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- conda-forge::swig
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- conda-forge::boost-cpp
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- conda-forge::sphinx
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- conda-forge::sphinx_rtd_theme
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- conda-forge::vina 1.2.3 py310he924329_2
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- conda-forge::ipython
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- conda-forge::biopython
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- conda-forge::prody # meeko dependecy (optionally, for covalent docking)
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about:
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home: https://github.com/hotwa/vinautil.git
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license: MIT
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summary: 'autodock vina tools'
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description: |
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for autodock vina transform pqbqt to mol2, restore chemical bond information.
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make config file for autodock vina. add SCARdock
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dev_url: https://github.com/hotwa/vinautil.git
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doc_url: https://github.com/hotwa/vinautil.git
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doc_source_url: https://github.com/hotwa/vinautil.git
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