GLN | Retrosynthesis Prediction with Conditional Graph Logic | Graph Database library
kandi X-RAY | GLN Summary
kandi X-RAY | GLN Summary
Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network.
Support
Quality
Security
License
Reuse
Top functions reviewed by kandi - BETA
- Runs an RDKit using rdchiral .
- Enumerate all possible cistrans definition of a template .
- Return the fragment fragments for a list of modified atoms .
- extract reaction from reaction dict
- Returns a list of all the atoms of a double bond .
- Find the differences between two products
- Restore bond to sp2 atom .
- Determine if an atom matches a chiral template .
- Calculate parity .
- Combine all enantiomers into one .
GLN Key Features
GLN Examples and Code Snippets
Community Discussions
Trending Discussions on GLN
QUESTION
I fail to export a dataframe produced by uco(seqinr) function in rscu computation. What means should I use?. The dataframe is not showing in r environment either, it only remain in the console. Have tried so much copying it to excel, word, notepad in vain. Could someone help?
...ANSWER
Answered 2022-Apr-14 at 16:47First of all, store the output of the function in a variable, e.g.:
QUESTION
I've been writing this code for my biology class. The idea is the user inputs teh DNA and the code outputs the respective mRNA and aminoacid sequence of it.It worked pretty much without any error but then i noticed it sometimes gives two outputs instead of one. (For example "Ile Met " instead of "Met") Also i know my code is a mess so can you please help by that too, which parts and how should i change?
...ANSWER
Answered 2022-Apr-11 at 10:37I am suspicious of all of your conditions of the form mrna[k * 3 + 2] == 'U' || 'C' || 'A'
. That doesn't check mrna[k * 3 + 2]
against any of the three letters, it is unconditionally true
.
I would also advise against using char [100]
. You are already reading into a std::string
, that also has operator[]
, and it also has operator==
.
You are also (potentially) indexing past the end of your data. Your loop condition is k < n
, where n is the "length" of mrna
, but you index mrna[k * 3]
. Either change the condition, or change how you index.
But what I would most suggest is to replace the long string of if
s with a std::map
, which you can populate for each triple.
QUESTION
I am working with the log filles arranged in the following format:
...ANSWER
Answered 2022-Apr-01 at 13:19$ awk -vn=1 '/GLU 166 N/ {gsub(/.*\.|\/\?/,"",$2); n=$2; exit} END {print n}' file
3
$ awk -vn=1 '/GLU 166 N/ {gsub(/.*\.|\/\?/,"",$2); n=$2; exit} END {print n}' /dev/null
1
QUESTION
I use Hibernate 5.4.32.Final, when I try to execute this query via spring data:
...ANSWER
Answered 2022-Apr-02 at 10:11The @Query
annotation expects JPQL by default which has its own syntax. As far as I know, you can not do someting like JOIN .. ON
in JPQL .
I do not know the association between your entities but it should look someting like this:
QUESTION
So I'm struggling to solve a basic problem with some of the data I have and I can't seem to get round it. I have this data table
Amino Acid Agaricus bisporus Aspergillus nidulans Bipolaris maydis CYS 0 0 0 ASP 0 0 0 GLU 0 0 0 PHE 0 0 0 GLY 0 0 0 HIS 0 0 0 ILE 0 0 0 LYS 10 7 16 LEU 0 0 0 MET 0 0 0 ASN 9 15 15 PRO 0 0 0 GLN 11 13 4 ARG 13 16 21 SER 11 13 8 THR 9 11 9 VAL 0 0 0 TRP 8 7 6 TYR 9 6 7I can't for the life of me figure out how to convert this into a stacked bar chart that looks like this. I need the colours to represent the different Amino acids. Honestly I've been awake for 30 hours at this point so any help would be appreciated.
I've tried to convert to a long format however that still creates the same issue as before. When I use the default plot setting this is what I get
...ANSWER
Answered 2022-Mar-28 at 23:44For a stacked barplot via pandas, each of the columns will be converted to a layer of bars. The index of the dataframe will be used as the x-axis.
In the given dataframe, you seem to want the columns for the x-axis. Using .T
to transpose the dataframe (exchanging rows and columns), will help. First, you'll need to set the amino acids as index.
QUESTION
I am operating with the data separated on several parts using ---, where the ID of the block is indicated at the begining as the begining of each block
...ANSWER
Answered 2022-Mar-10 at 17:26Assumptions:
- a block 'name' always occurs at the beginning of the line, contains no white space, and is terminated with a
:
- no other lines start with what could erroneously be considered a block 'name' (ie, no other lines start with
^:
)
One awk
idea:
QUESTION
i am dealing with the log consisted of many lines in the following format:
...ANSWER
Answered 2022-Mar-09 at 09:25Using sed
QUESTION
I am working with post-processing of the log file arranged in the following format:
...ANSWER
Answered 2022-Mar-08 at 12:41You may use this sed
:
QUESTION
Here's some things I need help with.
But first of all, please let me pull up the code first.
ANSWER
Answered 2022-Feb-11 at 00:21Assuming you're trying to print everything prior to 'STOP'
sliced into 3 characters each, here's an extension of your main
function:
QUESTION
Here's what I'm doing:
...ANSWER
Answered 2022-Feb-10 at 00:00I would first rewrite your
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install GLN
This package requires the rdkit and pytorch. For rdkit, we tested with 2019_03_3. Please build the package from source and setup the PYTHONPATH and LD_LIBRARY_PATH properly, as this package requires the dynamic lib built from rdkit. For pytorch, we tested from 1.2.0 to 1.3.1. Please don't use versions older than that, as this package contains c++ customized ops which relies on specific toolchains from pytorch.
Dropbox
Support
Reuse Trending Solutions
Find, review, and download reusable Libraries, Code Snippets, Cloud APIs from over 650 million Knowledge Items
Find more librariesStay Updated
Subscribe to our newsletter for trending solutions and developer bootcamps
Share this Page