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more extensive documentation
This commit is contained in:
Raktim Mitra
@@ -1,4 +1,9 @@
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{
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"multipolymer": {
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"contig": "40-50R,/0,10-20D,/0,80-110",
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"length": "130-180",
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"input": "../input_pdbs/AMP.pdb"
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},
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"W05": {
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"ss_dbn": ".(((((((((((((((((((..[[[[[[.)))))(((....)))(((....)))))))))))))))))((((((..]]]]]].)))))).",
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"select_fixed_atoms": false,
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@@ -66,8 +71,28 @@
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"C1-4": "ALL",
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"C79-86": "ALL"
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}
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},
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"dict_input_ss": {
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"ss_dbn_dict": {
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"A6-25":"(((..)))....(((..)))",
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"B1-20":"((((..))))...((...))"
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},
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"contig":"30-30R,/0,30-30R",
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"length":"60-60",
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"input":"../input_pdbs/AMP.pdb"
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},
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"paired_region_input_ss": {
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"paired_region_list": ["A20-25,B10-15"],
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"loop_region_list":["A10-19","B20-30"],
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"contig":"50-50R,/0,50-50R",
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"length":"100-100",
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"input":"../input_pdbs/AMP.pdb"
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},
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"paired_position_input_ss": {
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"paired_position_list": ["A3,B3","A5,B5","A7,B7","A9,B9","A11,B11","A13,B13","A15,B15","A17,B17","A19,B19"],
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"contig":"20-20R,/0,20-20R",
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"length":"40-40",
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"input":"../input_pdbs/AMP.pdb"
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}
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}
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228
models/rfd3/docs/examples/atom23_design.md
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228
models/rfd3/docs/examples/atom23_design.md
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# RNA / DNA Design in RFdiffusion3
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This guide describes extensions to RFdiffusion3 for nucleic acid and hybrid RNA–protein design, including:
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- RNA/DNA-aware contigs (`R` / `D` suffix)
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- Ligand-conditioned aptamer design
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- Secondary structure (SS) conditioning
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- Base-pair constraints (region- and position-level)
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- Partial structure fixing and unindexing
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---
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## 1. Contig Syntax for RNA/DNA
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Contigs now support nucleic acid specification:
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- `R` → RNA segment
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- `D` → DNA segment
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- No suffix → protein (default)
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### Example
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```json
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{
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"contig": "40-50R,/0,10-20D,/0,80-110"
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}
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```
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This corresponds to: 40–50 nt RNA, chain break, 10–20 nt DNA, chain break, 80–110 aa protein
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Multipolymer Design
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```json
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{
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"multipolymer": {
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"contig": "40-50R,/0,10-20D,/0,80-110",
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"length": "130-180",
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"input": "../input_pdbs/AMP.pdb"
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}
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}
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```
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## 2. Secondary Structure Conditioning
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### 2.1 Dot-Bracket Notation (Global)
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```json
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{
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"W05": {
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"ss_dbn": ".(((((((((((((((((((..[[[[[[.)))))(((....)))(((....)))))))))))))))))((((((..]]]]]].)))))).",
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"select_fixed_atoms": false,
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"contig": "90-90R",
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"length": "90-90",
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"input": "../input_pdbs/AMP.pdb"
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}
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}
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```
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`ss_dbn` specifies full RNA secondary structure
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Will be applied to the first L tokens, where L is the length of `ss_dbn`.
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### 2.2 Dictionary-Based SS Input
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Specify secondary structure for subsections:
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``` json
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{
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"ss_dbn_dict": {
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"A6-25": "(((..)))....(((..)))",
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"B1-20": "((((..))))...((...))"
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}
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}
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```
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Used in:
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``` json
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{
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"dict_input_ss": {
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"ss_dbn_dict": {
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"A6-25": "(((..)))....(((..)))",
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"B1-20": "((((..))))...((...))"
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},
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"contig": "30-30R,/0,30-30R",
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"length": "60-60",
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"input": "../input_pdbs/AMP.pdb"
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}
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}
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```
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## 3. Base Pair region Conditioning
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### 3.1 Paired Regions
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Define paired and loop regions:
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```json
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{
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"paired_region_list": ["A20-25,B10-15"],
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"loop_region_list": ["A10-19","B20-30"]
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}
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```
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Enforces pairing and loop propensity between residue ranges during sampling
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Used in:
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```json
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{
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"paired_region_input_ss": {
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"paired_region_list": ["A20-25,B10-15"],
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"loop_region_list": ["A10-19","B20-30"],
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"contig": "50-50R,/0,50-50R",
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"length": "100-100",
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"input": "../input_pdbs/AMP.pdb"
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}
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}
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```
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### 3.2 Explicit Base Pair Positions
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Fine-grained base pairing control:
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```json
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{
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"paired_position_list": [
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"A3,B3","A5,B5","A7,B7","A9,B9","A11,B11",
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"A13,B13","A15,B15","A17,B17","A19,B19"
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]
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}
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```
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Used in:
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```json
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{
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"paired_position_input_ss": {
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"paired_position_list": [
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"A3,B3","A5,B5","A7,B7","A9,B9","A11,B11",
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"A13,B13","A15,B15","A17,B17","A19,B19"
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],
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"contig": "20-20R,/0,20-20R",
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"length": "40-40",
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"input": "../input_pdbs/AMP.pdb"
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}
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}
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```
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### Note: Most of the above jsons is not actually reading the `input` field. Kept as a dummy for the `inference3_engine`.
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## 4. Ligand-Conditioned Aptamer Design
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Supports small molecule binding RNA design.
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AMP Aptamer Example
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```json
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{
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"AMP_aptamer": {
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"input": "../input_pdbs/AMP.pdb",
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"ligand": "AMP",
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"contig": "40-50R",
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"length": "40-50",
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"ori_jitter": 1,
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"select_buried": {"AMP": "ALL"},
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"select_hbond_acceptor": {
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"AMP": "N7,O4',O1P,O2P,O3P,N3,N1"
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},
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"select_hbond_donor": {
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"AMP": "N6,O3',O2'"
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}
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}
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}
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```
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Key Options
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`ligand`: ligand name in the input PDB
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`select_buried`: enforce burial of ligand atoms
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`select_hbond_acceptor` / `select_hbond_donor`: suggest Hbond interaction atoms
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`ori_jitter`: small random perturbation of ori token (from ligand COM)
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## 5. Hybrid RNA–Protein Design with Constraints
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### RNase P Active Site Example
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```json
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{
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"unindexed_rnasep": {
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"input": "../input_pdbs/rnase_p_3q1q_active_site_small.pdb",
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"contig": "50-80R,/0,100-120,/0,C1-4,C79-86",
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"length": "162-212",
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"ligand": "MG,PO4",
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"unindex": "B49,B50,B51,B52,B321,/0,A56-58,/0",
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"select_fixed_atoms": {
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"B49": "ALL",
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"B50": "ALL",
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"B51": "ALL",
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"B52": "ALL",
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"B321": "ALL",
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"A56-58": "ALL",
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"C1-4": "ALL",
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"C79-86": "ALL"
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}
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}
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}
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```
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Key Features
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Mixed RNA + protein + fixed fragments
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`unindex`: removes residues from positional indexing
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`select_fixed_atoms`: freezes specified atoms
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Ligands (MG, PO4) included in design context
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Useful for catalytic residues or structural motifs
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## 7. Summary of New Features
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R / D suffix → RNA / DNA specification in contigs
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`ss_dbn` → global secondary structure constraint (optional)
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`ss_dbn_dict` → local secondary structure constraints (optional)
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`paired_region_list` → helix-level pairing constraints (optional)
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`paired_position_list` → base-level pairing constraints (optional)
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ligand + selection options → aptamer design
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`unindex` → remove residues from indexing
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`select_fixed_atoms` → freeze structural elements
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---
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