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Merge pull request #158 from luigibonati/transforms_tutorial
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Improve transform tutorial coverage
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EnricoTrizio authored Oct 9, 2024
2 parents a4e8733 + 67f5367 commit 0364447
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5 changes: 2 additions & 3 deletions docs/notebooks/examples/ex_committor.ipynb
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"metadata": {},
"source": [
"#### Descriptors calculations\n",
"Many common descriptors are already implemented in `mlcolvar.core.transform.descriptors`\n",
"Many common descriptors are already implemented in `mlcolvar.core.transform.descriptors`, a quick general tutorial for computing and combining descriptors with `mlcolvar` can be found [HERE](https://github.com/luigibonati/mlcolvar/blob/main/docs/notebooks/tutorials/adv_transforms.ipynb).\n",
"\n",
"Here we use all the pairwise distances between the heavy atoms of the molecule with the command `PairwiseDistances`. \n",
"Single distances can be also selected using the `slicing_pairs` key."
"Here we use all the pairwise distances between the heavy atoms of the molecule with the command `PairwiseDistances`."
]
},
{
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