pyRMSD

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New PyPI release?

1

There hasn't been a PyPI release since 2015: https://pypi.org/project/pyRMSD/#history This older version doesn't support Python 3 (see #14) so most users on modern operating systems, with Python 3, can't "pip...

benmwebb

Add Python 3 support

3

This should add full Python 3 support by making a number of simple modifications so that the code builds and runs with both Python 2 and Python 3: - Use...

benmwebb

Markdown requires a space between the header # characters and the header, otherwise it looks really bad.

ekiefl

With path to cuda correctly specified in build_conf/default.conf I get "sh: 1: nvcc: not found"

1

Hi - I'm trying to compile pyRMSD to use CUDA and have run into a bit of a snag. Here is my build_conf/default.conf file: { "CUDA_BASE": "/usr/local/cuda", "CUDA_INCLUDE_FOLDER": "include", "CUDA_LIBRARIES_FOLDER":...

pgoetz

When trying to calculate the RMSDs involving the last conformation, an offset one past the end of the rmsd vector was being used. This is probably OK as it is...

benmwebb

python3?

2

Hi Any plans for making this compatible with python3, say python3.6? Would be nice, as this code seems very useful. Thanks. nick

npolizzi

When using symmetry groups, it would be nice if the superposed coordinates returned correspond to the permutation that minimizes the RMSD. If this is not desirable, perhaps one could consider...

shruthivis

Retrieve the rotation_matrix and translation vector

2

Being able to retrieve the rotation matrix and translation vectors that allow conformation(s) A to be superposed into conformation B would be very useful.

daniel-adriano

The headings were not displaying properly. (I think github recently changed their markdown parser, and the new one is probably more strict)

mpharrigan

GPL License

1

Hi. I am looking for an RMSD calculator with a permissive license (not GPL) and came across your code. The license you give is perfect for us, but on inspection...

RasmusFonseca