diff --git a/CHANGELOG.md b/CHANGELOG.md index 37d7033c..0d1a46f0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,8 @@ * Fixes progress bar for `download_pdb_multiprocessing`. [#394](https://github.com/a-r-j/graphein/pull/394) * Add support for DSSP >4. Backwards compatibility is still supported. [#355](https://github.com/a-r-j/graphein/pull/355). Fixes [#353](https://github.com/a-r-j/graphein/issues/353). * Fixes bug where RSA features are missing from nodes with insertion codes. [#355](https://github.com/a-r-j/graphein/pull/355). Fixes [#354](https://github.com/a-r-j/graphein/issues/353). +* Fix bug where the `deprotonate` argument is not wired up to `graphein.protein.graphs.construct_graphs`. [#375](https://github.com/a-r-j/graphein/pull/375) +* Add missing modified residue `AYA` to constants [#390](https://github.com/a-r-j/graphein/pull/390) * Fix bug where the `deprotonate` argument is not wired up to `graphein.protein.graphs.construct_graphs` [#375](https://github.com/a-r-j/graphein/pull/375) * Fix cluster file loading bug in `pdb_data.py` [#396](https://github.com/a-r-j/graphein/pull/396) diff --git a/graphein/protein/graphs.py b/graphein/protein/graphs.py index 2417c004..0003e660 100644 --- a/graphein/protein/graphs.py +++ b/graphein/protein/graphs.py @@ -285,7 +285,7 @@ def remove_alt_locs( # Unsort if keep in ["max_occupancy", "min_occupancy"]: df = df.sort_index() - + df = df.reset_index(drop=True) return df diff --git a/graphein/protein/resi_atoms.py b/graphein/protein/resi_atoms.py index 65251ee5..e55533fc 100644 --- a/graphein/protein/resi_atoms.py +++ b/graphein/protein/resi_atoms.py @@ -463,6 +463,7 @@ "ABA", "ACE", "AIB", + "AYA", "BMT", "BOC", "CBX", @@ -535,6 +536,7 @@ "ABA", "ACE", "AIB", + "AYA", "ALA", "ARG", "ASN", @@ -639,6 +641,7 @@ "ASN": "N", "ASP": "D", "ASX": "B", + "AYA": "A", "BMT": "T", "BOC": "X", "CBX": "X", @@ -795,6 +798,7 @@ "ABA": "ALA", "ACE": "-", "AIB": "ALA", + "AYA": "ALA", "BMT": "THR", "BOC": "-", "CBX": "-",