blob: b023341bff1c1f8a465712d5115c361ef2cba747 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
|
[](https://doi.org/10.5281/zenodo.5908678)
[](https://python-modelcif.readthedocs.org/)
[](https://anaconda.org/conda-forge/modelcif)
[](https://badge.fury.io/py/modelcif)
[](https://github.com/ihmwg/python-modelcif/actions?query=workflow%3Abuild)
[](https://ci.appveyor.com/project/benmwebb/python-modelcif)
[](https://codecov.io/gh/ihmwg/python-modelcif)
This is a Python package to assist in handling [mmCIF](http://mmcif.wwpdb.org/)
and [BinaryCIF](https://github.com/molstar/BinaryCIF) files compliant with the
[ModelCIF](https://mmcif.wwpdb.org/dictionaries/mmcif_ma.dic/Index/)
extension. It works with Python 3.6 or later.
Please [see the documentation](https://python-modelcif.readthedocs.org/) or some
[worked examples](https://github.com/ihmwg/python-modelcif/tree/main/examples)
for more details.
# Installation with conda or pip
If you are using [Anaconda Python](https://www.anaconda.com/), install with
```
conda install -c conda-forge modelcif
```
On a Fedora or RedHat Enterprise Linux box, install with
```
dnf copr enable salilab/salilab; dnf install python3-modelcif
```
Alternatively, install with pip:
```
pip install modelcif
```
# Installation from source code
To build and install from a clone of the GitHub repository,
first build and install version 2.6 or later of the
[python-ihm](https://github.com/ihmwg/python-ihm) module. Then run:
```
python setup.py build
python setup.py install
```
If you want to read or write [BinaryCIF](https://github.com/molstar/BinaryCIF)
files, you will also need the
Python [msgpack](https://github.com/msgpack/msgpack-python) package.
# Testing
There are a number of testcases in the `test` directory. Each one can be run
like a normal Python script to test the library. They can also be all run at
once using [nose](https://nose.readthedocs.io/en/latest/)
or [pytest](https://docs.pytest.org/en/latest/).
|
