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Table of contents
1. ACErxn
1.1. Python library for reaction network generation
1.2. Simple example
2. General Output
2.1. The ACErxn Network
2.2. Standard Output
2.2.1. Step 1
2.2.2. Step 2
2.2.3. Step 3
2.3. Additional Files
2.4. Geometry Optimization Output
3. Python Library
3.1. Molecule information
3.1.1. Reactant Object
3.1.2. Other Molecule objects
3.2. Settings ACErxn
3.3. Settings AMS
3.4. Setting up and Running the Job
3.5. Components
3.5.1. Reactant
3.5.2. ACErxnJob
3.5.3. ACErxnResults
3.5.4. ACErxnNetwork
3.5.5. Settings
4. Command Line Tool
4.1. System information
4.1.1. Reactant System Blocks
4.1.2. Other System Blocks
4.2. Settings information
4.3. Engine information
4.4. Summary
5. ACErxn Settings
5.1. Common Keywords
5.2. Summary of all keywords
ACErxn
Documentation
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ACErxn
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Index
Index
_
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A
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C
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D
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F
|
G
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H
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L
|
R
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S
|
T
|
W
_
_adjust_stabilities() (Reactant method)
_write_results_to_RKF() (ACErxnJob method)
A
ACErxnJob (class in acerxn.scm_wrappers.acerxn_job)
ACErxnNetwork (class in acerxn.scm_wrappers.acerxn_network)
ACErxnResults (class in acerxn.scm_wrappers.results)
amsinput_from_settings() (in module acerxn.scm_wrappers.input_settings)
C
check_fragments() (Reactant method)
D
default_settings() (in module acerxn.scm_wrappers.input_settings)
F
from_molecules() (acerxn.scm_wrappers.reactant.Reactant class method)
G
get_acenetwork() (ACErxnNetwork method)
get_all_paths() (ACErxnNetwork method)
get_amsinput() (ACErxnJob method)
get_chemdists_for_path() (ACErxnNetwork method)
get_fragment_indices() (Reactant method)
get_graph() (ACErxnNetwork method)
get_intermediates() (ACErxnNetwork method)
(ACErxnResults method)
get_network() (ACErxnResults method)
get_network_of_shortest_paths() (ACErxnResults method)
get_path_block() (ACErxnNetwork method)
get_shortest_paths() (ACErxnNetwork method)
get_subnetwork() (ACErxnNetwork method)
guess_fragments() (Reactant method)
H
has_graph() (ACErxnNetwork method)
has_intermediates() (ACErxnNetwork method)
has_network() (ACErxnResults method)
L
load_external() (acerxn.scm_wrappers.acerxn_job.ACErxnJob class method)
R
Reactant (class in acerxn.scm_wrappers.reactant)
read() (acerxn.scm_wrappers.acerxn_job.ACErxnJob class method)
(ACErxnNetwork method)
(acerxn.scm_wrappers.reactant.Reactant class method)
read_intermediates() (ACErxnJob method)
read_network() (ACErxnJob method)
run() (ACErxnJob method)
S
set_fragments() (Reactant method)
set_graph() (ACErxnNetwork method)
set_intermediates() (ACErxnNetwork method)
set_network() (ACErxnJob method)
set_settings() (ACErxnJob method)
settings_from_amsinput() (in module acerxn.scm_wrappers.input_settings)
T
to_ace_intermediate() (Reactant method)
W
write() (ACErxnNetwork method)
(Reactant method)
write_graph() (ACErxnNetwork method)
write_intermediates() (ACErxnNetwork method)
write_reactant() (Reactant method)
write_xyz() (Reactant method)