WebExample 1: Docstrings. def square(n): '''Takes in a number n, returns the square of n''' return n**2. Here, the string literal: '''Takes in a number n, returns the square of n'''. Inside the triple quotation marks is the docstring of the function square () as it appears right after its definition. Note: We can also use triple """ quotations to ... dockstring. A Python package for easy molecular docking and docking benchmarking. We can dock molecules in a few lines of code from just a SMILES string! For details, see our paper and our website: García-Ortegón, Miguel, et al. "DOCKSTRING: easy molecular docking yields better benchmarks … See more Currently this package is only supported on Linux,and we do not plan to add support for Mac/Windows.See this issuefor more information on why this is(feel free to re-open it if you want to help us provide Mac/Windows … See more We use pre-committo enforce code formatting and style.Install by running: We use pytest to test our code.You can install pytest by running … See more
(PDF) DOCKSTRING: easy molecular docking yields better
WebOct 29, 2024 · GitHub, GitLab or BitBucket URL: * Official code from paper authors ... To this end, we present DOCKSTRING, a bundle for meaningful and robust comparison of … WebMay 29, 2001 · A docstring is a string literal that occurs as the first statement in a module, function, class, or method definition. Such a docstring becomes the __doc__ special attribute of that object. All modules should normally have docstrings, and all functions and classes exported by a module should also have docstrings. marion indiana national cemetery
DOCKSTRING: easy molecular docking yields better …
WebOct 29, 2024 · To this end, we present DOCKSTRING, a bundle for meaningful and robust comparison of ML models consisting of three components: (1) an open-source Python package for straightforward computation of docking scores; (2) an extensive dataset of docking scores and poses of more than 260K ligands for 58 medically-relevant targets; … WebJun 1, 2001 · Methodology: rules for the informational content of docstrings. Not addressed. Processing mechanisms. This PEP ( PEP 256) outlines the high-level issues and specification of an abstract docstring processing system (DPS). PEP 258, “Docutils Design Specification”, is an overview of the design and implementation of one DPS under … WebFigure 1: Summary of dockstring pipeline from SMILES strings to scores and poses. The method target.dock performs ligand preparation with Open Babel and RDKit, and dockingwithAutoDockVina. 2 Methods 2.1 Python Package 2.1.1 TargetPreparation There are 58 prepared targets available in dockstring. PDB files of 57 protein targets marion indiana on a map