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Updated CHANGELOG for 1.1.0 (#83)
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* Updated CHANGELOG for 1.1.0

* fix readme typos
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jthorton authored Dec 17, 2024
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6 changes: 3 additions & 3 deletions README.md
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Expand Up @@ -20,14 +20,14 @@ Kartograf: A Geometry-Based Atom Mapper
[![Pip Install](https://img.shields.io/badge/pip%20install-kartograf-d9c4b1)](https://pypi.org/project/kartograf/)
[![Conda Install](https://img.shields.io/badge/Conda%20install---c%20conda--forge%20kartograf-009384)](https://anaconda.org/conda-forge/kartograf)

Kartograf is a packgage for atom mappings focussing on 3D geometries.
Kartograf is a package for atom mappings focussing on 3D geometries.
This package can be for example be used to generate hybrid topology systems, where an atom mapping is required to determine the core region of the approach.
But of course there exist also other use cases for this package.
The atom mapper takes two set of coordinates of molecules as input.
Optionally those set of coordinates can be aligned onto each other, checkout the `atom_aligner` module functions
of Kartograf that offer a shape alignment implementation and a MCS-skeleton alignment.
The `atom_mapper` can be used to generate the 3D geometry focused atom mapping, the algorithm is described in the related publication of Kartograf (see reference).
Additionally, rule based filter functions can be provided to demap atoms, that do not fullfill the desired criteria, see `filters`.
Additionally, rule based filter functions can be provided to demap atoms, that do not fulfill the desired criteria, see `filters`.
Several mapping scoring metrics are provided, that evaluate geometric properties of your mapping, from `atom_mapping_scorer`, which might be useful for checking quality of your mappings.
Finally, there is a visualization function `display_mappings_3d` that can be used to check out the mappings with a jupyter notebook widget.

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from openfe.setup.atom_mapping import kartograf
```

### Developement version
### Development version
The developing setup of Kartograf works like this:

```shell
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27 changes: 26 additions & 1 deletion docs/CHANGELOG.rst
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Kartograf Change Log
====================

.. current developments
.. current developments
v1.1.0
====================

**Added:**

* Added changelog `PR#77 <https://github.com/OpenFreeEnergy/kartograf/pull/77>`_
* Support mapping multi chain components `PR#47 <https://github.com/OpenFreeEnergy/kartograf/pull/47>`_
* Option to not break fused rings when creating mappings `PR#56 <https://github.com/OpenFreeEnergy/kartograf/pull/54>`_
* Added a citation.cff `PR#45 <https://github.com/OpenFreeEnergy/kartograf/pull/45>`_

**Changed:**

* Additional filters are now applied before defaults `PR#64 <https://github.com/OpenFreeEnergy/kartograf/pull/64>`_
* Docs clean up `PR#66 <https://github.com/OpenFreeEnergy/kartograf/pull/66>`_

**Removed:**

* Removed unused scorer `PR#54 <https://github.com/OpenFreeEnergy/kartograf/pull/54>`_

**Fixed:**

* Ring hybridization filter `PR#65 <https://github.com/OpenFreeEnergy/kartograf/pull/65>`_


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