andersx

#!/bin/bash

# get the filename without the extension
JOB=$1

SUBMIT=qsub.tmp
PWD=`pwd`

cat > $SUBMIT <<!EOF
#!/bin/bash

charnley

PY=python3

all:
	find data -name "*.txt" | ${PY} test.py

data:
	mkdir -p data
	for x in `seq 1 150`; do echo $$x; ./generate_password.sh > data/$$x.txt; done

fnky

ANSI Escape Sequences

Standard escape codes are prefixed with Escape:

• Ctrl-Key: ^[
• Octal: \033
• Unicode: \u001b
• Hexadecimal: \x1B
• Decimal: 27

charnley

import numpy as np
from rdkit import Chem

# examples
# C=[NH+]C
component = "C=[NH+]"
component = "[NH+]C"

# C[S+](C)C
component = "C[S+]"

bxshi

#!/bin/bash

# Script for installing tmux on systems where you don't have root access.
# tmux will be installed in $INSTALL_DIR/local/bin.
# It's assumed that wget and a C/C++ compiler are installed.

# exit on error
set -e

TMUX_VERSION=2.3

recap.py

import openbabel
# Copyright 2009 TJ O'Donnell
class recap:
  # RECAP-Retrosynthetic Combinatorial Analysis Procedure
  # J. Chem. Inf. Comput. Sci. 1998, 38, 511-522
  def __init__(self, mol, minsize=5):
    self.mol = mol;
    # minimum allowed size (atom count) of fragment
    self.minsize = minsize;
    # bonded atom pairs populated by the apply method,