recipe chemfp

chemfp is a set of command-lines tools for generating cheminformatics fingerprints and searching those fingerprints by Tanimoto similarity, as well as a Python library which can be used to build new tools.

These algorithms are designed for the dense, 100-10,000 bit fingerprints which occur in small-molecule/pharmaceutical chemisty. The Tanimoto search algorithms are implemented in C for performance and support both threshold and k-nearest searches.

Fingerprint generation can be done either by extracting existing fingerprint data from an SD file or by using an existing chemistry toolkit. chemfp supports the Python libraries from Open Babel, OpenEye, and RDKit toolkits.

Homepage:

https://chemfp.com

License:

MIT

Recipe:

/chemfp/meta.yaml

Links:

doi: 10.1186/s13321-019-0398-8, usegalaxy-eu: ctb_chemfp_mol2fps

package chemfp

(downloads) docker_chemfp

versions:
1.6.1-2,  1.6.1-1,  1.6.1-0,  1.6-0,  1.5-0,  1.4-1,  1.4-0,  1.3-1,  1.3-0, 

1.6.1-2,  1.6.1-1,  1.6.1-0,  1.6-0,  1.5-0,  1.4-1,  1.4-0,  1.3-1,  1.3-0,  1.3a1-0,  1.1p1-0

depends libgcc-ng:

>=10.3.0

depends openbabel:

depends python:

>=2.7,<2.8.0a0

depends python_abi:

2.7.* *_cp27mu

depends rdkit:

requirements:

additional platforms:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see set-up-channels).

While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see here for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others.

Given that you already have a conda environment in which you want to have this package, install with:

   mamba install chemfp

and update with::

   mamba update chemfp

To create a new environment, run:

mamba create --name myenvname chemfp

with myenvname being a reasonable name for the environment (see e.g. the mamba docs for details and further options).

Alternatively, use the docker container:

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

(see `chemfp/tags`_ for valid values for ``<tag>``)

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Link to this page

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