From f8e055c075a31c3fbcc21a140de1b0cb25024ee0 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Herv=C3=A9=20=20MENAGER?= <herve.menager@pasteur.fr>
Date: Sun, 6 May 2018 20:39:37 +0200
Subject: [PATCH] change compound features selection for the PCA
Former-commit-id: 1238d7d963ed74e098df7ab4e0330d7a11b020ea
---
ippisite/ippidb/management/commands/pca.py | 6 ++++++
1 file changed, 6 insertions(+)
diff --git a/ippisite/ippidb/management/commands/pca.py b/ippisite/ippidb/management/commands/pca.py
index ffd86af4..f752538e 100644
--- a/ippisite/ippidb/management/commands/pca.py
+++ b/ippisite/ippidb/management/commands/pca.py
@@ -29,6 +29,12 @@ class Command(BaseCommand):
'randic_index', 'rdf070m', 'rotatable_bond_fraction',
'sum_atom_polar', 'sum_atom_vol_vdw', 'tpsa', 'ui',
'wiener_index']
+ features = ['molecular_weight', 'a_log_p', 'nb_donor_h',
+ 'nb_acceptor_h', 'tpsa', 'nb_rotatable_bonds',
+ 'nb_benzene_like_rings', 'fsp3', 'nb_chiral_centers',
+ 'nb_csp3', 'nb_atom', 'nb_bonds', 'nb_atom_non_h',
+ 'nb_rings', 'nb_multiple_bonds',
+ 'nb_aromatic_bonds', 'aromatic_ratio'] #MISSING: ArRing - Number of Aromatic ring
PcaBiplotData.objects.all().delete()
self.stdout.write(
self.style.SUCCESS('Successfully flushed PCA biplot data'))
--
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