Create polymers

In [1]:

from psmiles import PolymerSmiles as PS

from psmiles import PolymerSmiles as PS

Define two monomers¶

In [2]:

ps1 = PS("[*]C=C[*]")
ps1

ps1 = PS("[*]C=C[*]") ps1

[*]C=C[*]

Out[2]:

In [3]:

ps2 = PS("[*]CC(C)[*]")
ps2

ps2 = PS("[*]CC(C)[*]") ps2

[*]CC(C)[*]

Out[3]:

Create alternating copolymers¶

In [4]:

ps1.alternating_copolymer(ps2, [0,0])

ps1.alternating_copolymer(ps2, [0,0])

[*]C=CCC([*])C

Out[4]:

In [5]:

ps1.alternating_copolymer(ps2, [0,1])

ps1.alternating_copolymer(ps2, [0,1])

[*]C=CC(C)C[*]

Out[5]:

In [6]:

ps1.alternating_copolymer(ps2, [1,0])

ps1.alternating_copolymer(ps2, [1,0])

[*]C=CCC([*])C

Out[6]:

In [7]:

ps1.alternating_copolymer(ps2, [1,1])

ps1.alternating_copolymer(ps2, [1,1])

[*]C=CC(C)C[*]

Out[7]:

Dimer¶

In [32]:

ps = PS('c1ccc(C(C[*])[*])cc1').canonicalize
ps.dimer()

ps = PS('c1ccc(C(C[*])[*])cc1').canonicalize ps.dimer()

[*]CC(CC([*])c1ccccc1)c1ccccc1

Out[32]:

Create block, gradient and random copolymers¶

In [27]:

pattern = 'A' * 4 + 'B' * 4 + 'A' * 3 
ps1.linear_copolymer(ps2, pattern)

pattern = 'A' * 4 + 'B' * 4 + 'A' * 3 ps1.linear_copolymer(ps2, pattern)

WARNING:root:Function is experimental. Please check results carefully.

[*]C=CC=CC(C)CC(C)CC(C)CC(C)CC=CC=CC=CC=CC=C[*]

Out[27]:

In [28]:

pattern = 'AAAABAAABBAABBBABBBB'
ps1.linear_copolymer(ps2, pattern)

pattern = 'AAAABAAABBAABBBABBBB' ps1.linear_copolymer(ps2, pattern)

WARNING:root:Function is experimental. Please check results carefully.

[*]C=CC(C)CC(C)CC(C)CC=CC(C)CC(C)CC=CC=CC=CC=CC=CCC(C)C=CC=CC=CCC(C)CC(C)CC(C)CC([*])C

Out[28]:

In [39]:

import random
random.seed(10)
ps1.random_copolymer(ps, units=15, ratio=0.7)

import random random.seed(10) ps1.random_copolymer(ps, units=15, ratio=0.7)

WARNING:root:Function is experimental. Please check results carefully.
WARNING:root:Function is experimental. Please check results carefully.

[*]C=CC=CC=CC(CC(CC=CC=CC=CCC(C=CC=CCC(CC(C=CC=C[*])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1

Out[39]: