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se.raschka
se.raschka
Reputation:
150
Joined:
12.1 years ago
Last seen:
10.4 years ago
Location:
United States
Twitter:
rasbt

'Data scientist' and Machine learning enthusiast with a big passion for Python & open source. Author of 'Python Machine Learning'. Working on a novel molecular docking paradigm and a large-scale virtual screening library.

Latest posts by user
1 vote
0 replies
0 views
Answer: A: heatmap in R software or any software
written by se.raschka se.raschka
9 votes
2 replies
4.5K views
Tool: BioPandas - Working with molecular structures in pandas DataFrames
protein-structure protein-data-bank pdb
updated by Ram Ram • written by se.raschka se.raschka
0 votes
0 replies
2.5K views
Energy minimization for hydrogen atoms only
energy-mininmization molecular-docking
updated by Ram Ram • written by se.raschka se.raschka
1 vote
0 replies
3.3K views
Tool: PyProt - a Python package for working with protein structure files.
mol2 protein pdb
updated by Ram Ram • written by se.raschka se.raschka
1 vote
0 replies
0 views
Answer: Answer: How to use Autodock just for (re)scoring
updated by Ram Ram • written by se.raschka se.raschka
1 vote
0 replies
5.1K views
Tutorial: Molecular docking, estimating free energies of binding, and a tutorial for how to use AutoDock's semi-empirical force field
free-energy docking scoring
updated by Ram Ram • written by se.raschka se.raschka
1 vote
0 replies
1.9K views
Tool: A growing collection of "Free and useful protein-science tools"
comutational-biology
updated by Ram Ram • written by se.raschka se.raschka
1 vote
0 replies
0 views
Answer: Answer: MOL2 to PDBQT conversion via OpenBabel or MGLTools removes hydrogens
updated by Ram Ram • written by se.raschka se.raschka
0 votes
1 reply
13K views
MOL2 to PDBQT conversion via OpenBabel or MGLTools removes hydrogens
babel mol2 pdbqt
updated by Ram Ram • written by se.raschka se.raschka
1 vote
0 replies
0 views
Comment: Comment: A questionable practice: Dixon's Q test for outlier identification
updated by Ram Ram • written by se.raschka se.raschka
0 votes
0 replies
2.5K views
Tutorial: Using OpenEye software for substructure alignments and best-matching low-energy conformer overlays
rmsd alignment openeye
updated by Ram Ram • written by se.raschka se.raschka
1 vote
2 replies
3.0K views
Blog: A questionable practice: Dixon's Q test for outlier identification
significance statistics test
updated by Ram Ram • written by se.raschka se.raschka
0 votes
1 reply
0 views
Answer: Answer: How to use Autodock just for (re)scoring
updated by Ram Ram • written by se.raschka se.raschka
1 vote
3 replies
12K views
How to use Autodock just for (re)scoring
autodock docking scoring
updated by saisai.sun • saisai.sun • written by se.raschka se.raschka
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