atom3-py3

3D Atomic Data Processing (Python 3 version)

Project description

Processing of 3D atomic data (Python 3 version).

Installation

$ pip3 install atom3-py3

Usage

Process a PDB file to a pickled pandas dataframe.

$ atom3 parse sample/11as.pdb1.gz sample/parsed

Derive subunits of a parsed dataframe.

$ atom3 complex sample/parsed sample/complexes.dill

Split subunits into interacting pairs.

$ atom3 pairs sample/complexes.dill sample/pairs

For help on commands.

$ atom3 -h
$ atom3 parse -h

Project details

Release history Release notifications | RSS feed

This version

0.2.1

Nov 14, 2021

0.2.0

Nov 14, 2021

0.1.9.9

Oct 19, 2021

0.1.9.8

Oct 5, 2021

0.1.9.7

Oct 5, 2021

0.1.9.6

Oct 4, 2021

0.1.9.5

Oct 3, 2021

0.1.9.4

Sep 17, 2021

0.1.9.3

Sep 17, 2021

0.1.9.2

Sep 17, 2021

0.1.9.1

Sep 15, 2021

0.1.9.0

Sep 15, 2021

0.1.8.9

Sep 15, 2021

0.1.8.8

May 28, 2021

0.1.8.7

May 23, 2021

0.1.8.6

May 23, 2021

0.1.8.5

May 11, 2021

0.1.8.4

Apr 29, 2021

0.1.8.3

Apr 29, 2021

0.1.8.2

Apr 28, 2021

0.1.8.1

Apr 28, 2021

0.1.8.0

Apr 28, 2021

0.1.7.9

Apr 28, 2021

0.1.7.8

Apr 26, 2021

0.1.7.7

Apr 26, 2021

0.1.7.6

Apr 26, 2021

0.1.7.5

Apr 26, 2021

0.1.7.4

Apr 25, 2021

0.1.7.3

Apr 25, 2021

0.1.7.2

Apr 25, 2021

0.1.7.1

Apr 24, 2021

0.1.7.0

Apr 24, 2021

0.1.6.9

Apr 24, 2021

0.1.6.8

Apr 24, 2021

0.1.6.7

Apr 24, 2021

0.1.6.6

Apr 22, 2021

0.1.6.5

Apr 22, 2021

0.1.6.4

Apr 20, 2021

0.1.6.3

Apr 20, 2021

0.1.6.2

Apr 20, 2021

0.1.6.1

Apr 20, 2021

0.1.6.0

Apr 20, 2021

0.1.5.9

Apr 18, 2021

0.1.5.8

Apr 15, 2021

0.1.5.7

Apr 14, 2021

0.1.5.6

Apr 13, 2021

0.1.5.5

Apr 11, 2021

0.1.5.4

Apr 10, 2021

0.1.5.3

Apr 10, 2021

0.1.5.2

Apr 9, 2021

0.1.5.1

Apr 9, 2021

0.1.5.0

Apr 9, 2021

0.1.4.9

Jan 30, 2021

0.1.4.8

Jan 29, 2021

0.1.4.7

Jan 28, 2021

0.1.4.6

Jan 28, 2021

0.1.4.5

Nov 8, 2020

0.1.4.4

Oct 29, 2020

0.1.4.3

Oct 29, 2020

0.1.4.2

Oct 29, 2020

0.1.4.1

Oct 29, 2020

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