recipe tortoize

Application to calculate ramachandran z-scores.

Homepage:

https://github.com/PDB-REDO/tortoize

Documentation:

https://github.com/PDB-REDO/tortoize/blob/trunk/doc/tortoize.pdf

License:

BSD / BSD-2-Clause

Recipe:

/tortoize/meta.yaml

Links:

doi: 10.1016/j.str.2020.08.005

Tortoize validates protein structure models by checking the Ramachandran plot and side-chain rotamer distributions. Quality Z-scores are given at the residue level and at the model level (ramachandran-z and torsions-z). Higher scores are better. To compare models or to describe the reliability of the model Z-scores jackknife- based standard deviations are also reported (ramachandran-jackknife-sd and torsion-jackknife-sd).

package tortoize

(downloads) docker_tortoize

Versions:

2.0.16-0,  2.0.15-1,  2.0.15-0

Depends:

  • on bzip2 >=1.0.8,<2.0a0

  • on dssp >=4.5.6,<4.6.0a0

  • on libboost >=1.86.0,<1.87.0a0

  • on libcifpp >=8.0.1,<9.0a0

  • on libgcc >=13

  • on libstdcxx >=13

  • on libzlib >=1.3.1,<2.0a0

Additional platforms:
linux-aarch64,  osx-arm64

Installation

You need a conda-compatible package manager (currently either pixi, conda, or micromamba) and the Bioconda channel already activated (see Usage). Below, we show how to install with either pixi or conda (for micromamba and mamba, commands are essentially the same as with conda).

Pixi

With pixi installed and the Bioconda channel set up (see Usage), to install globally, run:

pixi global install tortoize

to add into an existing workspace instead, run:

pixi add tortoize

In the latter case, make sure to first add bioconda and conda-forge to the channels considered by the workspace:

pixi workspace channel add conda-forge
pixi workspace channel add bioconda

Conda

With conda installed and the Bioconda channel set up (see Usage), to install into an existing and activated environment, run:

conda install tortoize

Alternatively, to install into a new environment, run:

conda create -n envname tortoize

with envname being the name of the desired environment.

Container

Alternatively, every Bioconda package is available as a container image for usage with your preferred container runtime. For e.g. docker, run:

docker pull quay.io/biocontainers/tortoize:<tag>

(see tortoize/tags for valid values for <tag>).

Integrated deployment

Finally, note that many scientific workflow management systems directly integrate both conda and container based software deployment. Thus, workflow steps can be often directly annotated to use the package, leading to automatic deployment by the respective workflow management system, thereby improving reproducibility and transparency. Check the documentation of your workflow management system to find out about the integration.

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