Difference between revisions of "Parameter List"
From Rizzo_Lab
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| conformer_search_type | | conformer_search_type | ||
| − | | Choose between flex, rigid, denovo, or | + | | Choose between flex, rigid, denovo, or genetic |
| Flex | | Flex | ||
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|dn_unique_anchors | |dn_unique_anchors | ||
|The number of unique anchors post clustering | |The number of unique anchors post clustering | ||
| − | | | + | |1 |
|- | |- | ||
|dn_max_grow_layers | |dn_max_grow_layers | ||
Latest revision as of 10:43, 25 January 2019
| Parameter | Description | Default |
|---|---|---|
| conformer_search_type | Choose between flex, rigid, denovo, or genetic | Flex |
| dn_fraglib_scaffold_file | The path to the fragment library for just scaffolds | |
| dn_fraglib_linker_file | The path to the fragment library for just linkers | |
| dn_fraglib_sidechain_file | The path to the fragment library for just side chains | |
| dn_user_specified_anchor | Does the user have a specific anchor to use? | Yes |
| dn_fraglib_anchor_file | The path to the anchor .mol2 file | |
| dn_use_torenv_table | Will torsion environment be used? | Yes |
| dn_torenv_table | The path to the torsion environment (.dat) | |
| dn_sampling_method | Choose which method to use when choosing fragments for each layer (ex, random, graph) | Graph |
| dn_graph_max_picks | The number of fragment picks per layer per Dummy atom | 30 |
| dn_graph_breadth | The number of fragments chosen that are similar to successful fragment through Tanimoto | 3 |
| dn_graph_depth | The number of fragments choosen that are similar to successful fragments through Tanimoto | 2 |
| dn_graph_temp | The beginning annealing temperature | 100.0 |
| dn_num_random_picks | Number of fragments randomly chosen to add to anchor | 20 |
| dn_pruning_conformer_score_cutoff | The max score allowed for fragment conformer addition to be accepted (kcal/mol) | 100.0 |
| dn_pruning_conformer_score_scaling_factor | The weight put on the score cutoff | 1.0 |
| dn_pruning_clustering_cutoff | The max score allowed post clustering | 100.0 |
| dn_constraint_mol_wt | The max molecular weight allowed | 550 |
| dn_constraint_rot_bon | The max rotatable bonds allowed | 15 |
| dn_constraint_formal_charge | Largest absolute charge of molecule | 2.0 |
| dn_heur_unmatched_num | # of unmatched heavy atoms for hRMSD to be considered a different molecule when pruning between root and layer | 1 |
| dn_heur_matched_rmsd | Max rmsd of matching heavy atoms of molecules to be considered similar molecule when pruning root to layer | 2.0 |
| dn_unique_anchors | The number of unique anchors post clustering | 1 |
| dn_max_grow_layers | Max numbers of layers that will be added to the anchor | 9 |
| dn_max_root_size | The number of new anchors that seed the next layer of growth | 25 |
| dn_max_layer_size | The number of partially grown molecules that advance through the search to subsequent attachment points | 25 |
| dn_max_current_aps | Maximum attachment points the molecule can have at any one time (stop adding new scaffolds when the current fragment has this many open attachment points) | 5 |
| dn_max_scaffolds_per_layer | The max number of scaffolds added per layer per molecule | 1 |
| dn_write_checkpoints | Write molecules for each layer | Yes |
| dn_write_prune_dump | Write all molecules pruned out at every step | No (lots of molecules) |
| dn_write_orients | Write out the orients | No |
| dn_write_growth_trees | Shows growth for every accepted molecule | No |
| dn_output_prefix | The name of the output file with final molecules | output |
