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a760e21
ENH: add download buttons to query and enrichment results
davidmeijer Dec 12, 2025
83dfef2
ENH: allow downloading of scatter data embedding space
davidmeijer Dec 12, 2025
770de5f
UPD: convert msa to svg for download
davidmeijer Dec 12, 2025
5a9d403
UPD: protected name space for proteinogenic amino acids
davidmeijer Dec 12, 2025
76af6c6
UPD: add line per frow for msa output as svg
davidmeijer Dec 12, 2025
8ba1244
Merge pull request #19 from moltools/feature/export-data
davidmeijer Dec 12, 2025
f26bdc0
ENH: add record level parsing switch
davidmeijer Dec 15, 2025
6680e56
FIX: fix notification loop in provider
davidmeijer Dec 31, 2025
b95c27f
WIP: using SSE instead of polling
davidmeijer Dec 31, 2025
1a286a9
UPD: SSE instead of polling
davidmeijer Dec 31, 2025
4e033e0
Merge pull request #21 from moltools/feature/record_level_parsing_switch
davidmeijer Dec 31, 2025
6d6b8ed
Merge pull request #23 from moltools/feature/server_side_event_driven
davidmeijer Dec 31, 2025
219147b
WIP: merging explore and query tabs into discovery tab
davidmeijer Jan 12, 2026
5fdcfe0
WIP: refactoring MSA
davidmeijer Jan 12, 2026
aafd3f0
UPD: correct visualization block alignment
davidmeijer Jan 15, 2026
9f080d6
UPD: correct docking alignment
davidmeijer Jan 15, 2026
b574863
UPD: better dummy names for clusters; added dummy buttons
davidmeijer Jan 17, 2026
1a92284
FIX
davidmeijer Jan 17, 2026
b3362ad
UNH: accurate scoring mechanism for docking alignment
davidmeijer Jan 18, 2026
3fa34cf
UPD: highlight that this is dev version
davidmeijer Jan 18, 2026
fc6ab5e
UPD: clean up deployment env
davidmeijer Jan 18, 2026
526ac32
UPD: allow for uploading and parsing of GBK files
davidmeijer Jan 19, 2026
b736c2b
UPD: per candidate cluster saving
davidmeijer Jan 19, 2026
bdbacb4
ENH: add compound/cluster labels to workspace items
davidmeijer Jan 19, 2026
874e98e
UPD: row info dialog popup
davidmeijer Jan 21, 2026
dfe84f9
FIX: avoid boolean children in DialogRowInfo
davidmeijer Jan 21, 2026
b7400b4
ENH: msa to svg
davidmeijer Jan 21, 2026
3358487
REF: query view
davidmeijer Jan 21, 2026
76edc44
STY: move name label down a bit in msa svg
davidmeijer Jan 21, 2026
3eba857
ENH: enrichment tab
davidmeijer Jan 21, 2026
f013b9a
DOC: update documentation upload tab
davidmeijer Jan 21, 2026
2eca65d
FIX: correct import of type
davidmeijer Jan 26, 2026
aaf3e4c
UPD: include user uploads in alignment; refactor look
davidmeijer Jan 26, 2026
ffa7dc4
ENH: increased match score for overlapping tokens
davidmeijer Jan 26, 2026
803b13b
UPD: add outlinks for mibig
davidmeijer Jan 27, 2026
0f55fc6
WIP
davidmeijer Jan 31, 2026
e0b6ff4
FIX: install RDKit X11 runtime libs in backend image
davidmeijer Feb 5, 2026
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2 changes: 2 additions & 0 deletions .dockerignore
Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
# React env files (dev-only, must never go into prod image)
src/client/.env*
5 changes: 4 additions & 1 deletion .env.example
Original file line number Diff line number Diff line change
Expand Up @@ -11,4 +11,7 @@ DB_DUMP_HOST_PATH=/srv/backups/bionexus.dump

# Paths to models used by the backend
PARAS_MODEL_PATH=/app/models/all_substrates_model.paras.gz
PARAS_MODEL_HOST_PATH=/srv/models/all_substrates_model.paras.gz
PARAS_MODEL_HOST_PATH=/srv/models/all_substrates_model.paras.gz

PFAM_HMM_DIR_PATH=/app/hmms/
PFAM_HMM_DIR_HOST_PATH=/Users/davidmeijer/repos/RetroMol-GUI/hmms/
1 change: 1 addition & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -2,4 +2,5 @@
.env
cache/
models/
hmms/
.DS_Store
6 changes: 6 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -149,6 +149,12 @@ curl -i http://localhost:4000/api/health

### Run the frontend locally

Make sure to add `.env.development.local` to `src/client` and add the follwing line for SSE:

```
REACT_APP_SSE_BASE=http://localhost:4000
```

From the React client directory `src/client`, install dependencies and start the development server:

```bash
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2 changes: 2 additions & 0 deletions docker-compose.yml
Original file line number Diff line number Diff line change
Expand Up @@ -53,8 +53,10 @@ services:
- ./docker/backend.env
environment:
PARAS_MODEL_PATH: ${PARAS_MODEL_PATH}
PFAM_HMM_DIR_PATH: ${PFAM_HMM_DIR_PATH}
volumes:
- ${PARAS_MODEL_HOST_PATH}:${PARAS_MODEL_PATH}:ro
- ${PFAM_HMM_DIR_HOST_PATH}:${PFAM_HMM_DIR_PATH}:ro
depends_on:
db:
condition: service_healthy
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2 changes: 1 addition & 1 deletion docker/backend.Dockerfile
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ RUN groupadd --gid $USER_GID $USERNAME \
WORKDIR /app

# System deps (psycopg binary + git)
RUN apt-get update && apt-get install -y --no-install-recommends build-essential libpq-dev git && rm -rf /var/lib/apt/lists/*
RUN apt-get update && apt-get install -y --no-install-recommends build-essential libpq-dev git libxrender1 libxext6 libsm6 && rm -rf /var/lib/apt/lists/*

# Copy env + requirements before env creation for caching
COPY src/server/environment.backend.yml /app/
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11 changes: 11 additions & 0 deletions docker/nginx.conf
Original file line number Diff line number Diff line change
Expand Up @@ -22,9 +22,20 @@ server {

location /api/ {
proxy_pass http://retromol_backend:4000;

proxy_set_header Host $host;
proxy_set_header X-Real-IP $remote_addr;

# Important for SSE
proxy_buffering off;
proxy_cache off;
proxy_read_timeout 3600;
proxy_send_timeout 3600;
proxy_set_header Connection "";

# Tell nginx not to buffer even if upstream sets headers weirdly
add_header X-Accel-Buffering "no" always;

client_max_body_size 100M; # Max upload size

# CORS headers
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1 change: 1 addition & 0 deletions scripts/dev_backend.sh
Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,7 @@ export CACHE_DIR="$(pwd)/cache"

# Define model paths
export PARAS_MODEL_PATH="$(pwd)/models/all_substrates_model.paras.gz"
export PFAM_HMM_DIR_PATH="$(pwd)/hmms/"

# Make sure Flask can find the app
export PYTHONPATH="$(pwd)/src/server"
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