OASA | python library for manipulation of chemical formats | Genomics library
kandi X-RAY | OASA Summary
kandi X-RAY | OASA Summary
BKChem is a free chemical drawing program. It was conceived and written by Beda Kosata and is currently maintained by Reinis Danne. BKChem is written in Python, and it is based on OASA library. Unfortunately, BKChem is dead in 2010. OASA is a free python library for manipulating and analyzing chemical structures. Even though OASA is already some 4 years old project, its API may be unstable. This is mainly because it was never before released outside of BKChem and Reinis Danne followed all significant API changes there. Therefore please do not expect a highly polished, well documented library. OASA is probably rather the opposite. You have been warned.
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Top functions reviewed by kandi - BETA
- Checks if the graph is a chiral
- Generate a CIP sequence
- Get all the neighbors of v
- Get all neighbors of v
- Get the inverse matrix
- Get the transposed matrix
- Return the determinant of the matrix
- Returns a set of all the cycles in the ring
- Generator for all ring end points
- Transform a list of coordinates
- Check if text contains only tags
- Transform coordinates in flat coordinates
- Return a generator that yields rings from the graph
- Return a copy of the graph
- Return a list of disconnected components
- Reads a molecule file
- Get the diameter
- Check if an edge is a bridge
- Return the path between two edges
- Sort vertices in a path
- Returns a list of CIPs sorted by CIP
- Returns a path between two vertices
- Returns a set of all the vertices in the graph
- Get the width of a vertex
- Returns a list of cycles that are not in dependent cycles
- Reads a simple text file
OASA Key Features
OASA Examples and Code Snippets
Community Discussions
Trending Discussions on OASA
QUESTION
I am having an issue using case/cast properly to convert a number into a CHAR. I've look on stack overflow and keep seeing different techniques, but none seem to work for me. I am sure I am missing something simple, but this will be a good learning experience for me.
...ANSWER
Answered 2020-Sep-30 at 13:01Don't cast the literal strings to char()
; they are strings already, and doint so does not address the actual issue, which is that all branches of a case
expression must return a value of the same datatype. Instead, cast the number to a string in the else
branch of the case
.
QUESTION
working on Linux ubuntu 20.04 with intellij IDEA latest community version with firefox and geckodriver
I am trying to get some timetables from a webpage and copy them to a .txt file (or a list doesn't matter)
I am trying this :
...ANSWER
Answered 2020-Sep-25 at 13:47Your're using xpath which will return rows from page but not actual elements which contains required values. Also text values are between two nodes, so we need to use JavaScript for it.
QUESTION
I am trying to fix older code someone wrote years ago using python. I believe the "\d\d\d\d" refers to the number of text characters, and 0-9A-Z limits the type of input but I can't find any documentation on this.
...ANSWER
Answered 2017-Jun-27 at 12:18These are, apparently, regular expressions used to validate inputs. See https://docs.python.org/2/library/re.html
Without seeing the code that uses these values it is impossible to say more.
QUESTION
I want to serialize some json data I get from the web to classes and use the data, so I went to http://json2csharp.com/ and turned the json as below
...ANSWER
Answered 2017-Jun-25 at 12:38Your json is an array, not an object, and you should deserialize it into an array.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
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No vulnerabilities reported
Install OASA
You can use OASA like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.
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