Update config.toml and sample input SMILES file

.streamlit/config.toml

@@ -1,5 +1,332 @@
-[theme]
-base="light"
+
+[global]
+
+# By default, Streamlit checks if the Python watchdog module is available
+# and, if not, prints a warning asking for you to install it. The watchdog
+# module is not required, but highly recommended. It improves Streamlit's
+# ability to detect changes to files in your filesystem.
+
+# If you'd like to turn off this warning, set this to True.
+
+# Default: false
+# disableWatchdogWarning = false
+
+# By default, Streamlit displays a warning when a user sets both a widget
+# default value in the function defining the widget and a widget value via
+# the widget's key in `st.session_state`.
+
+# If you'd like to turn off this warning, set this to True.
+
+# Default: false
+# disableWidgetStateDuplicationWarning = false
+
+# If True, will show a warning when you run a Streamlit-enabled script
+# via "python my_script.py".
+
+# Default: true
+# showWarningOnDirectExecution = true
+
+# DataFrame serialization.
+
+# Acceptable values:
+# - 'legacy': Serialize DataFrames using Streamlit's custom format. Slow
+# but battle-tested.
+# - 'arrow': Serialize DataFrames using Apache Arrow. Much faster and versatile.
+
+# Default: "arrow"
+dataFrameSerialization = "arrow"
+
+
+[logger]
+
+# Level of logging: 'error', 'warning', 'info', or 'debug'.
+
+# Default: 'info'
+# level = "info"
+
+# String format for logging messages. If logger.datetimeFormat is set,
+# logger messages will default to `%(asctime)s.%(msecs)03d %(message)s`. See
+# [Python's documentation](https://docs.python.org/2.6/library/logging.html#formatter-objects)
+# for available attributes.
+
+# Default: "%(asctime)s %(message)s"
+# messageFormat = "%(asctime)s %(message)s"
+
+
+[client]
+
+# Whether to enable st.cache. This does not affect st.cache_data or
+# st.cache_resource.
+
+# Default: true
+caching = true
+
+# If false, makes your Streamlit script not draw to a
+# Streamlit app.
+
+# Default: true
+# displayEnabled = true
+
+# Controls whether uncaught app exceptions and deprecation warnings
+# are displayed in the browser. By default, this is set to True and
+# Streamlit displays app exceptions and associated tracebacks, and
+# deprecation warnings, in the browser.
+
+# If set to False, deprecation warnings and full exception messages
+# will print to the console only. Exceptions will still display in the
+# browser with a generic error message. For now, the exception type and
+# traceback show in the browser also, but they will be removed in the
+# future.
+
+# Default: true
+# showErrorDetails = true
+
+# Change the visibility of items in the toolbar, options menu,
+# and settings dialog (top right of the app).
+
+# Allowed values:
+# * "auto" : Show the developer options if the app is accessed through
+# localhost or through Streamlit Community Cloud as a developer.
+# Hide them otherwise.
+# * "developer" : Show the developer options.
+# * "viewer" : Hide the developer options.
+# * "minimal" : Show only options set externally (e.g. through
+# Streamlit Community Cloud) or through st.set_page_config.
+# If there are no options left, hide the menu.
+
+# Default: "auto"
+# toolbarMode = "auto"
+
+
+[runner]
+
+# Allows you to type a variable or string by itself in a single line of
+# Python code to write it to the app.
+
+# Default: true
+# magicEnabled = true
+
+# Install a Python tracer to allow you to stop or pause your script at
+# any point and introspect it. As a side-effect, this slows down your
+# script's execution.
+
+# Default: false
+# installTracer = false
+
+# Sets the MPLBACKEND environment variable to Agg inside Streamlit to
+# prevent Python crashing.
+
+# Default: true
+# fixMatplotlib = true
+
+# Run the Python Garbage Collector after each script execution. This
+# can help avoid excess memory use in Streamlit apps, but could
+# introduce delay in rerunning the app script for high-memory-use
+# applications.
+
+# Default: true
+# postScriptGC = true
+
+# Handle script rerun requests immediately, rather than waiting for script
+# execution to reach a yield point. This makes Streamlit much more
+# responsive to user interaction, but it can lead to race conditions in
+# apps that mutate session_state data outside of explicit session_state
+# assignment statements.
+
+# Default: true
+# fastReruns = true
+
+# Raise an exception after adding unserializable data to Session State.
+# Some execution environments may require serializing all data in Session
+# State, so it may be useful to detect incompatibility during development,
+# or when the execution environment will stop supporting it in the future.
+
+# Default: false
+# enforceSerializableSessionState = false
+
 
 [server]
-maxUploadSize=2
+
+# List of folders that should not be watched for changes. This
+# impacts both "Run on Save" and @st.cache.
+
+# Relative paths will be taken as relative to the current working directory.
+
+# Example: ['/home/user1/env', 'relative/path/to/folder']
+
+# Default: []
+# folderWatchBlacklist = []
+
+# Change the type of file watcher used by Streamlit, or turn it off
+# completely.
+
+# Allowed values:
+# * "auto" : Streamlit will attempt to use the watchdog module, and
+# falls back to polling if watchdog is not available.
+# * "watchdog" : Force Streamlit to use the watchdog module.
+# * "poll" : Force Streamlit to always use polling.
+# * "none" : Streamlit will not watch files.
+
+# Default: "auto"
+# fileWatcherType = "auto"
+
+# Symmetric key used to produce signed cookies. If deploying on multiple replicas, this should
+# be set to the same value across all replicas to ensure they all share the same secret.
+
+# Default: randomly generated secret key.
+# cookieSecret = "59320264f737a53fb01de73458c8849b0b623a7ba8174de8612fd569c2c25035"
+
+# If false, will attempt to open a browser window on start.
+
+# Default: false unless (1) we are on a Linux box where DISPLAY is unset, or
+# (2) we are running in the Streamlit Atom plugin.
+# headless = false
+
+# Automatically rerun script when the file is modified on disk.
+
+# Default: false
+# runOnSave = false
+
+# The address where the server will listen for client and browser
+# connections. Use this if you want to bind the server to a specific address.
+# If set, the server will only be accessible from this address, and not from
+# any aliases (like localhost).
+
+# Default: (unset)
+# address =
+
+# The port where the server will listen for browser connections.
+
+# Default: 8501
+# port = 8501
+
+# The base path for the URL where Streamlit should be served from.
+
+# Default: ""
+# baseUrlPath = ""
+
+# Enables support for Cross-Origin Resource Sharing (CORS) protection, for added security.
+
+# Due to conflicts between CORS and XSRF, if `server.enableXsrfProtection` is on and
+# `server.enableCORS` is off at the same time, we will prioritize `server.enableXsrfProtection`.
+
+# Default: true
+# enableCORS = true
+
+# Enables support for Cross-Site Request Forgery (XSRF) protection, for added security.
+
+# Due to conflicts between CORS and XSRF, if `server.enableXsrfProtection` is on and
+# `server.enableCORS` is off at the same time, we will prioritize `server.enableXsrfProtection`.
+
+# Default: true
+# enableXsrfProtection = true
+
+# Max size, in megabytes, for files uploaded with the file_uploader.
+
+# Default: 200
+maxUploadSize = 2
+
+# Max size, in megabytes, of messages that can be sent via the WebSocket connection.
+
+# Default: 200
+# maxMessageSize = 200
+
+# Enables support for websocket compression.
+
+# Default: false
+# enableWebsocketCompression = false
+
+# Enable serving files from a `static` directory in the running app's directory.
+
+# Default: false
+# enableStaticServing = false
+
+# Server certificate file for connecting via HTTPS.
+# Must be set at the same time as "server.sslKeyFile".
+
+# ['DO NOT USE THIS OPTION IN A PRODUCTION ENVIRONMENT. It has not gone through security audits or performance tests. For the production environment, we recommend performing SSL termination by the load balancer or the reverse proxy.']
+# sslCertFile =
+
+# Cryptographic key file for connecting via HTTPS.
+# Must be set at the same time as "server.sslCertFile".
+
+# ['DO NOT USE THIS OPTION IN A PRODUCTION ENVIRONMENT. It has not gone through security audits or performance tests. For the production environment, we recommend performing SSL termination by the load balancer or the reverse proxy.']
+# sslKeyFile =
+
+
+[browser]
+
+# Internet address where users should point their browsers in order to
+# connect to the app. Can be IP address or DNS name and path.
+
+# This is used to:
+# - Set the correct URL for CORS and XSRF protection purposes.
+# - Show the URL on the terminal
+# - Open the browser
+
+# Default: "localhost"
+# serverAddress = "localhost"
+
+# Whether to send usage statistics to Streamlit.
+
+# Default: true
+# gatherUsageStats = true
+
+# Port where users should point their browsers in order to connect to the
+# app.
+
+# This is used to:
+# - Set the correct URL for CORS and XSRF protection purposes.
+# - Show the URL on the terminal
+# - Open the browser
+
+# Default: whatever value is set in server.port.
+# serverPort = 8501
+
+
+[mapbox]
+
+# Configure Streamlit to use a custom Mapbox
+# token for elements like st.pydeck_chart and st.map.
+# To get a token for yourself, create an account at
+# https://mapbox.com. It's free (for moderate usage levels)!
+
+# Default: ""
+# token = ""
+
+
+[deprecation]
+
+# Set to false to disable the deprecation warning for the file uploader encoding.
+
+# Default: true
+# showfileUploaderEncoding = true
+
+# Set to false to disable the deprecation warning for using the global pyplot instance.
+
+# Default: true
+# showPyplotGlobalUse = true
+
+
+[theme]
+
+# The preset Streamlit theme that your custom theme inherits from.
+# One of "light" or "dark".
+# base =
+
+# Primary accent color for interactive elements.
+# primaryColor =
+
+# Background color for the main content area.
+# backgroundColor =
+
+# Background color used for the sidebar and most interactive widgets.
+# secondaryBackgroundColor =
+
+# Color used for almost all text.
+# textColor =
+
+# Font family for all text in the app, except code blocks. One of "sans serif",
+# "serif", or "monospace".
+font = "sans serif"
+

sample_input_smiles.csv

@@ -1,7 +1,6 @@
-[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(OC([H])(c2nc([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]
-[H]OC(c1c([H])c([H])c([H])c([H])c1[H])(c1c([H])c([H])c([H])c([H])c1[H])C1([H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
-[H]c1nc2c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])c(Cl)c([H])c([H])c1C2=C1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])nc([H])c(C([H])([H])[H])c2[H])C([H])([H])C1([H])[H]
-CCC
-CCCC
-CC(=O)OC1=CC=CC=C1C(=O)O
-CC(=O)OC1=C(C=C(C=C1)Cl)C(=O)OC(=O)C2=C(C=CC(=C2)Cl)OC(=O)C
+OC(=O)CCCN1CCC(OC(c2ncccc2)c2ccc(Cl)cc2)CC1
+OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
+c1nc2c(cc1)CCc1cc(Cl)ccc1C2=C1CCN(Cc2cncc(C)c2)CC1
+C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N
+CC(=O)Oc1ccccc1C(=O)O
+CC(=O)Oc1c(cc(cc1)Cl)C(=O)OC(=O)c1c(ccc(c1)Cl)OC(=O)C